Version2.5 2022-11-23T05:14:22Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 08-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC(N)(CN)CC(C)=C1C RHF 6-31G(d) (6D,7F) CC1CC(N)(CN)CC(C)=C1C C1[X(C10H20N2)] 90 C1 220 CC1CC(N)(CN)CC(C)=C1C NCC1(N)CC(C)C(=C(C1)C)C CC1CC(N)(CN)CC(=C1C)C InChIKey=BNGBUWRLNZGIMN-UHFFFAOYSA-N InChI=1S/C10H20N2/c1-7-4-10(12,6-11)5-8(2)9(7)3/h7H,4-6,11-12H2,1-3H3 InChI=1/C10H20N2/c1-7-4-10(12,6-11)5-8(2)9(7)3/h7H,4-6,11-12H2,1-3H3 CC1CC(N)(CN)CC(C)=C1C C01[X(C10H20N2)] 90 C1 220 CC1CC(N)(CN)CC(C)=C1C NC[C@]1(N)C[C@H](C)[C@H]([C@H](C1)C)C C[C@H]1C[C@@](N)(CN)C[C@H](C)[C@@H]1C InChIKey=AJQHBFDRFZBKOS-AATLWQCWSA-N InChI=1S/C10H22N2/c1-7-4-10(12,6-11)5-8(2)9(7)3/h7-9H,4-6,11-12H2,1-3H3/t7-,8-,9-,10+/m0/s1 InChI=1/C10H22N2/c1-7-4-10(12,6-11)5-8(2)9(7)3/h7-9H,4-6,11-12H2,1-3H3/t7-,8-,9-,10+/m0/s1 4.988406051020D+02 -2.721404778987D+03 778.7362935584 -499.2016499 1-A 2391.5913 47 173 220 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168.16265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 87.5720 111.3890 132.8202 140.3662 149.3145 184.9696 212.7907 252.8288 265.9460 320.2513 336.7075 353.8587 360.5054 361.9150 396.5023 399.6729 442.8721 454.6430 518.9391 535.7047 584.2311 637.5787 680.1507 752.9212 872.3200 918.8252 944.2134 969.8887 1008.3169 1012.7201 1021.0873 1049.6840 1085.5897 1098.4033 1111.3403 1120.4762 1160.0975 1165.2685 1175.7023 1212.0635 1217.1784 1244.4086 1266.7694 1293.5391 1321.4826 1365.1530 1398.7333 1415.6777 1430.2736 1462.0134 1486.1617 1505.7840 1518.3034 1555.0053 1561.0969 1566.9332 1572.3575 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0.0232 0.0659 0.0507 0.0454 0.0980 0.1919 0.1749 0.1929 0.1849 0.1731 0.1533 0.2851 0.2709 0.4099 0.6052 0.5887 0.7311 0.7216 1.0119 1.5468 0.9335 0.8029 0.8087 1.2415 0.9410 1.0308 0.9731 1.0433 1.3158 1.2470 1.1125 1.4323 1.2728 1.6945 1.8785 1.4902 2.1689 1.8293 1.6227 1.5887 2.3009 1.5702 2.1251 1.7775 1.8103 1.8749 2.3563 1.9213 2.0312 1.7808 2.0686 1.7867 2.6470 1.7019 1.6636 1.6635 1.6592 1.7266 1.6866 1.7495 1.6960 1.7272 2.1749 2.1801 16.2816 6.2788 6.3106 6.4056 6.2988 6.3415 6.2866 6.3008 6.6210 6.7574 6.7970 6.8252 6.8975 6.8678 6.9700 7.0316 7.1070 8.6216 8.6657 9.3787 9.4135 0.4786 1.8869 0.1906 0.7284 0.4045 0.0499 1.5490 3.7854 28.2225 0.8709 1.5365 4.0301 9.7822 16.9809 19.9550 36.3135 2.2225 2.3678 1.6615 2.5163 5.1418 3.6169 10.8119 1.7590 0.8719 33.4642 43.1090 17.2585 12.9241 6.6971 156.1112 38.9775 14.5369 7.6127 0.0838 6.0750 4.7321 2.0839 14.6383 5.0435 11.5125 0.8390 2.3551 0.7675 2.9791 3.5607 12.1299 12.5797 4.1154 1.4540 1.2926 16.7285 3.4057 6.1429 1.9778 4.5329 0.9090 3.4481 0.0926 2.0708 6.3201 8.5312 0.6189 3.8042 2.2440 0.8809 3.5946 45.3684 47.2768 0.6383 25.4732 62.2545 6.5634 51.4648 51.1093 24.3706 69.2077 51.2799 39.5442 15.0086 27.0967 45.1260 74.7415 50.2370 27.0159 41.9732 5.6845 0.7362 4.8813 1.1041 0.3352 0.2008 0.4314 0.4818 0.2156 0.4850 0.1272 0.4304 1.5809 0.1145 1.3285 1.9257 1.2831 1.5129 0.6377 1.0672 4.3438 1.2832 2.0628 4.4034 4.6544 6.4630 6.9772 6.2465 4.2656 2.1114 0.3136 0.5847 0.6207 1.0962 4.0492 2.8568 2.8939 12.2165 9.6821 7.1625 4.2229 2.7141 11.9048 3.0616 3.8179 2.3724 1.8301 6.5918 5.1412 4.4369 5.0510 2.8252 11.1980 6.6126 5.8178 2.2009 3.3978 5.4388 2.2037 5.7848 11.3591 0.8827 30.1369 19.1684 13.3660 18.7137 5.0416 10.0544 13.8516 9.9087 13.0336 4.0861 6.5533 47.1524 23.4883 46.2514 104.6309 30.4463 109.9462 27.5713 256.1218 83.6515 94.3709 27.7732 74.9524 62.4371 119.1143 68.6270 49.3795 73.8289 72.6894 116.9219 42.0635 91.7547 0.7399 0.7462 0.5647 0.7455 0.7434 0.5764 0.7146 0.6302 0.7195 0.3725 0.1636 0.4494 0.5284 0.5148 0.5289 0.6735 0.2277 0.6828 0.6796 0.5148 0.2337 0.1369 0.2713 0.1931 0.0169 0.7225 0.5202 0.5655 0.5271 0.6332 0.3796 0.6898 0.5024 0.5529 0.5983 0.7500 0.7496 0.4266 0.6553 0.7439 0.3442 0.6388 0.7075 0.6419 0.5344 0.5484 0.7493 0.3866 0.7039 0.4654 0.6278 0.5230 0.7068 0.7253 0.5840 0.7499 0.3718 0.7486 0.7056 0.7022 0.7411 0.7376 0.5811 0.7490 0.7378 0.7170 0.7484 0.7435 0.7123 0.2955 0.4821 0.1548 0.3067 0.1584 0.0817 0.2726 0.0063 0.3833 0.7063 0.4027 0.7496 0.6627 0.4320 0.5568 0.7487 0.4824 0.1213 0.1384 0.7475 0.6335 0.8505 0.8546 0.7218 0.8542 0.8528 0.7313 0.8335 0.7732 0.8369 0.5428 0.2812 0.6201 0.6915 0.6797 0.6919 0.8049 0.3709 0.8115 0.8093 0.6797 0.3789 0.2408 0.4269 0.3238 0.0333 0.8389 0.6844 0.7224 0.6903 0.7754 0.5503 0.8164 0.6688 0.7121 0.7487 0.8571 0.8569 0.5981 0.7918 0.8532 0.5121 0.7796 0.8287 0.7819 0.6965 0.7084 0.8567 0.5576 0.8262 0.6352 0.7713 0.6868 0.8282 0.8408 0.7374 0.8571 0.5420 0.8562 0.8274 0.8250 0.8513 0.8490 0.7351 0.8565 0.8491 0.8352 0.8561 0.8529 0.8320 0.4562 0.6506 0.2682 0.4695 0.2735 0.1510 0.4284 0.0124 0.5542 0.8279 0.5742 0.8569 0.7971 0.6034 0.7153 0.8563 0.6508 0.2164 0.2432 0.8555 0.7757 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 7 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1316.78174 2652.27601 3449.91629 0.99996 0.00520 -0.00703 -0.00514 0.99995 0.00815 0.00707 -0.00812 0.99994 1 0.06578 0.03266 0.02511 1.37057 0.68045 0.52313 126.00 160.26 191.10 201.96 214.83 266.13 306.16 363.76 382.64 460.77 484.45 509.12 518.69 520.71 570.48 575.04 637.19 654.13 746.64 770.76 840.58 917.33 978.59 1083.29 1255.07 1321.98 1358.51 1395.45 1450.74 1457.08 1469.12 1510.26 1561.92 1580.36 1598.97 1612.12 1669.12 1676.56 1691.57 1743.89 1751.25 1790.43 1822.60 1861.11 1901.32 1964.15 2012.47 2036.84 2057.84 2103.51 2138.26 2166.49 2184.50 2237.31 2246.07 2254.47 2262.27 2281.44 2338.88 2343.15 2350.32 2357.74 2360.80 2367.28 2375.83 2381.74 2395.81 2639.84 2646.93 2727.61 4537.59 4549.44 4558.06 4586.39 4588.52 4602.64 4608.93 4617.55 4646.65 4662.44 4666.93 4689.58 4696.90 4718.24 4743.89 4779.35 5369.91 5381.88 5490.38 5498.74 0.315392 0.328323 0.329267 0.277543 -498.886258 -498.873327 -498.872383 -498.924107 1.734831D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CC(N)(CN)CC(C)=C1C RHF 6-31G(d) (6D,10F) C1 168.162649 |X|Y|Z| 26.571236 38.160581 15.143477 24.855211 6 6 6 |36.858105| |12.393687|36.858105| |7.616472|12.437241|36.858105| |4.918036|7.466784|12.473980|36.858105| |4.290607|6.393960|7.815141|13.046189|53.358707| |3.818443|4.901498|7.625762|12.420934|10.776872|36.858105| |3.034373|3.788638|5.004540|7.681645|8.987038|13.056576|53.358707| |4.497525|6.430223|7.728630|12.392551|10.366573|7.529732|8.688817|36.858105| |5.204113|7.613648|6.680887|7.437975|8.191274|4.893532|5.818350|12.550699|36.858105| |3.857794|4.845862|4.380432|4.910311|5.946212|3.773047|4.893756|7.556053|12.591980|36.858105| |7.491359|12.483360|7.475416|6.565042|7.775192|4.359692|4.970872|7.618072|14.319494|7.557774|36.858105| |6.406009|7.448727|4.867029|4.340605|5.628874|3.241468|3.876340|4.860929|7.598604|6.291467|12.567316|36.858105| |17.543347|8.802225|7.141816|4.577606|5.550665|3.767708|4.028870|3.937686|4.214784|3.234843|5.477230|4.762280|0.500000| |17.578582|8.682883|5.502238|4.034686|5.090472|3.200487|3.610729|3.834596|4.622450|3.644348|6.691767|7.059889|0.302660|0.500000| |17.531542|8.754421|6.776946|4.601295|5.194289|3.714117|4.039399|4.482487|5.155527|3.932991|6.829436|5.874055|0.301418|0.301355|0.500000| |8.951896|17.479195|8.914315|6.549317|9.304035|4.480729|4.891331|5.354293|6.118576|4.259083|8.977213|6.716952|0.212669|0.215420|0.173913|0.500000| |6.786145|8.868963|17.546467|8.855955|9.676524|7.055698|6.367817|5.569017|4.901594|3.532672|5.509064|4.058276|0.208032|0.141266|0.160788|0.223860|0.500000| |7.298073|8.874143|17.495636|8.898593|7.690249|7.019385|6.380207|7.134612|6.128378|4.240576|6.486712|4.470483|0.190225|0.144394|0.212698|0.175385|0.302041|0.500000| |3.518045|4.836500|5.775070|9.435313|25.865621|7.655498|10.719939|6.811304|5.185027|4.105195|4.640250|3.551114|0.093584|0.087136|0.089554|0.140475|0.149842|0.128483|0.500000| |4.455244|6.891567|6.891140|9.323111|25.888198|5.790344|6.977142|7.286682|6.828111|4.904905|6.716832|4.873153|0.113357|0.111473|0.108047|0.218581|0.167573|0.141704|0.327729|0.500000| |3.706195|4.603501|7.001779|8.949334|10.090667|17.581056|12.554747|5.521191|4.077300|3.207992|3.872938|2.986329|0.106019|0.086744|0.097685|0.122573|0.214026|0.171975|0.195610|0.149356|0.500000| |3.825602|4.618383|7.137489|8.840884|7.737074|17.468909|12.160573|6.812747|4.619365|3.636807|4.135153|3.117916|0.105215|0.088018|0.107941|0.112409|0.180007|0.218003|0.149761|0.127652|0.301909|0.500000| |2.714745|3.262627|4.216199|5.719143|7.112962|9.337783|25.907249|4.809300|3.501053|3.028903|3.095485|2.494111|0.074960|0.066504|0.073922|0.087120|0.114933|0.112011|0.169095|0.116457|0.234356|0.208699|0.500000| |2.899660|3.565107|4.537408|6.645656|7.426680|9.307998|25.897557|6.686492|4.389637|3.846625|3.598542|2.825374|0.077291|0.070883|0.080490|0.091967|0.113594|0.123512|0.174056|0.126683|0.182761|0.225135|0.329103|0.500000| |3.629723|4.902306|5.585551|8.836063|9.699784|6.684434|9.448572|17.511720|8.951867|7.333143|5.809968|4.178225|0.090448|0.089425|0.099591|0.122883|0.124202|0.142881|0.204899|0.191872|0.139402|0.160912|0.141834|0.215171|0.500000| |4.226060|5.434605|6.756992|8.778244|7.582235|7.156626|8.235289|17.454003|8.917859|6.610522|6.145906|4.259843|0.104098|0.099370|0.124051|0.123148|0.140126|0.204788|0.144081|0.144411|0.143918|0.212058|0.131347|0.190063|0.303953|0.500000| |3.473873|4.174262|4.039459|4.567149|5.304400|3.746206|4.955057|7.169852|8.901952|17.520012|5.802028|4.861442|0.082693|0.089852|0.101622|0.100864|0.091443|0.113875|0.104326|0.115169|0.087100|0.103684|0.085629|0.112474|0.199073|0.201971|0.500000| |3.807621|4.496605|3.853767|4.028820|5.014036|3.183604|4.090795|5.491134|8.717050|17.632373|6.997161|7.149169|0.087636|0.103952|0.108739|0.111064|0.088530|0.104789|0.095372|0.115482|0.077493|0.086390|0.072176|0.087996|0.144480|0.140354|0.303076|0.500000| |3.351313|4.226937|3.902743|4.592060|6.001143|3.608399|4.908933|6.614611|8.835323|17.503016|6.032410|5.278877|0.080279|0.089083|0.092289|0.109259|0.090358|0.101916|0.119889|0.140478|0.086122|0.093773|0.084503|0.106929|0.206591|0.153822|0.303283|0.301248|0.500000| |4.709757|5.482655|4.044696|3.886366|5.170354|2.981126|3.699679|4.547412|7.074369|7.147820|8.755654|17.629554|0.104350|0.140714|0.124496|0.143947|0.095336|0.104348|0.093973|0.125388|0.075788|0.079265|0.066222|0.075926|0.114762|0.110797|0.145787|0.254572|0.172510|0.500000| |6.596942|6.355821|4.408230|3.798072|4.761077|2.966578|3.534237|4.232717|6.100397|5.372072|8.779474|17.527198|0.134067|0.212989|0.183734|0.152334|0.103857|0.119330|0.084766|0.109119|0.076292|0.081566|0.063997|0.072125|0.100820|0.109416|0.124502|0.175854|0.122722|0.302082|0.500000| 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