Version2.6 2023-02-13T22:29:00Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 28-Jan-2023 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CCC1(NN=C)C=CCC1(C)C RHF 6-31G(d) (6D,7F) CCC1(NN=C)C=CCC1(C)C C1[X(C10H18N2)] 84 C1 216 CCC1(NN=C)C=CCC1(C)C C=NNC1(CC)C=CCC1(C)C CCC1(NN=C)C=CCC1(C)C InChIKey=BKGWONQISYNNKH-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-5-10(12-11-4)8-6-7-9(10,2)3/h6,8,12H,4-5,7H2,1-3H3 InChI=1/C10H18N2/c1-5-10(12-11-4)8-6-7-9(10,2)3/h6,8,12H,4-5,7H2,1-3H3 CCC1(NN=C)C=CCC1(C)C C01[X(C10H18N2)] 84 C1 216 CCC1(NN=C)C=CCC1(C)C CNN[C@]1(CC)CCCC1(C)C CC[C@]1(CCCC1(C)C)NNC InChIKey=JRKFDXSEBXENLZ-SNVBAGLBSA-N InChI=1S/C10H22N2/c1-5-10(12-11-4)8-6-7-9(10,2)3/h11-12H,5-8H2,1-4H3/t10-/m1/s1 InChI=1/C10H22N2/c1-5-10(12-11-4)8-6-7-9(10,2)3/h11-12H,5-8H2,1-4H3/t10-/m1/s1 4.975800794677D+02 -2.701000382161D+03 770.0535430416 -497.9739887 1-A 2042.9647 46 170 216 |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| 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24.5309 18.3769 19.9410 20.6683 1.0071 3.1276 1.8784 4.9634 1.7159 2.2270 0.8724 1.3095 0.5540 0.6242 2.5520 0.9266 1.5035 2.1489 0.6102 0.8813 5.6427 1.7278 5.6300 5.1355 2.5168 8.7545 4.2044 4.9235 5.9167 5.5893 1.6781 4.5346 6.1595 8.0404 2.6717 2.5313 5.8760 1.3285 2.3894 1.5751 7.6714 5.2311 9.1341 5.6724 10.4334 9.2491 4.0737 4.3116 1.4050 3.9988 1.3784 4.7664 4.9974 2.8871 1.2911 2.0579 1.3211 1.5772 1.7854 40.9205 24.1400 10.1681 6.7810 21.0057 25.3333 5.7232 17.2344 0.3904 4.7259 34.4403 101.9131 76.4686 27.9172 28.2236 16.0439 254.6339 139.3077 94.3393 77.7981 63.0699 24.0946 94.3233 74.2016 12.1603 40.4358 105.1086 99.9589 113.5986 49.2664 0.7495 0.7499 0.7366 0.7472 0.7472 0.6969 0.6775 0.3607 0.6912 0.7257 0.6992 0.4881 0.0763 0.7189 0.4395 0.4027 0.2502 0.1518 0.7298 0.3805 0.0644 0.4173 0.6187 0.4875 0.7293 0.7328 0.4446 0.5536 0.5854 0.2641 0.4064 0.6922 0.7498 0.6946 0.4417 0.6593 0.4952 0.7456 0.7138 0.6597 0.6298 0.2654 0.5535 0.7339 0.6155 0.6857 0.7432 0.6489 0.6506 0.5382 0.7373 0.7019 0.6765 0.7485 0.4143 0.7494 0.6920 0.7060 0.7367 0.6655 0.7385 0.6764 0.6895 0.3701 0.1880 0.2882 0.2731 0.1059 0.4491 0.6270 0.0087 0.3033 0.5207 0.2593 0.7352 0.3520 0.6428 0.7090 0.5384 0.7478 0.5135 0.5255 0.1507 0.1501 0.8568 0.8571 0.8483 0.8553 0.8553 0.8214 0.8077 0.5301 0.8174 0.8411 0.8230 0.6560 0.1418 0.8365 0.6106 0.5742 0.4002 0.2636 0.8438 0.5513 0.1209 0.5889 0.7644 0.6554 0.8435 0.8458 0.6156 0.7126 0.7385 0.4178 0.5779 0.8181 0.8570 0.8198 0.6127 0.7946 0.6624 0.8543 0.8330 0.7950 0.7729 0.4195 0.7126 0.8465 0.7620 0.8136 0.8527 0.7871 0.7883 0.6998 0.8488 0.8248 0.8070 0.8561 0.5858 0.8568 0.8180 0.8277 0.8484 0.7992 0.8496 0.8070 0.8162 0.5402 0.3165 0.4475 0.4291 0.1915 0.6199 0.7707 0.0173 0.4654 0.6848 0.4118 0.8474 0.5207 0.7826 0.8297 0.6999 0.8557 0.6785 0.6889 0.2620 0.2610 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 6 6 6 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 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 1613.94094 2117.44378 2560.16206 0.99855 0.05284 0.01026 -0.05277 0.99858 -0.00687 -0.01061 0.00632 0.99992 1 0.05367 0.04090 0.03383 1.11822 0.85232 0.70493 117.39 138.30 180.13 213.82 282.34 312.03 350.01 382.21 424.66 454.11 488.93 512.75 538.25 568.78 632.80 658.57 703.03 790.47 824.29 870.80 966.57 1146.22 1157.74 1193.40 1245.17 1259.22 1331.23 1441.90 1466.78 1491.60 1507.50 1521.33 1562.29 1577.33 1586.12 1612.42 1624.97 1711.34 1733.74 1772.01 1795.22 1841.72 1899.21 1938.88 1955.75 1974.82 2005.56 2075.35 2126.79 2173.30 2180.67 2237.53 2259.03 2265.23 2308.93 2347.60 2357.89 2360.81 2366.03 2376.98 2382.00 2385.61 2394.78 2451.54 2668.84 2719.42 4578.03 4604.05 4609.93 4617.28 4622.25 4646.22 4680.83 4681.87 4684.72 4702.13 4716.85 4719.13 4726.92 4764.50 4846.92 4894.44 4894.74 5435.11 0.287591 0.299805 0.300749 0.250432 -497.686398 -497.674184 -497.673239 -497.723557 1.687674D-04 MUNgauss RevisionA2.1 retrievium 13-Feb-2023 GDB_13 Smiles: CCC1(NN=C)C=CCC1(C)C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 30.766261 26.125854 20.342911 25.381626 5 6 5 |36.858105| |12.431098|36.858105| |7.316324|12.305239|36.858105| |6.191832|7.899857|13.024573|53.358707| |4.756137|5.288260|7.909168|19.105169|53.358707| |4.100837|4.232730|5.387269|11.533180|20.704553|36.858105| |6.350943|7.603634|12.536585|10.308569|9.309973|4.853868|36.858105| |4.810206|5.881478|8.099548|7.268873|6.764208|3.781017|14.468608|36.858105| |4.315120|5.897733|7.795199|6.958320|6.048715|3.440745|8.134224|12.629020|36.858105| |4.789599|7.345430|12.052778|10.238037|7.847532|4.241998|7.937399|7.946081|12.280458|36.858105| |4.277728|6.518210|7.271020|7.753924|5.911121|3.510068|5.063659|5.093590|7.417498|12.430575|36.858105| |3.693166|4.882015|7.428716|9.174270|8.456534|4.590681|6.049903|6.050054|7.603054|12.385929|7.683459|36.858105| |17.540480|8.679100|6.631945|9.228294|7.277636|4.832080|5.735946|4.242857|3.779323|4.339785|3.855150|3.574574|0.500000| |17.550941|8.824161|5.403345|6.501599|5.179521|3.421661|4.749970|3.932742|3.695085|4.015375|3.854500|3.163445|0.302697|0.500000| |17.577504|8.751413|6.533352|7.209957|6.052997|3.819610|6.969367|5.299487|4.379699|4.469702|3.828472|3.507180|0.302195|0.302356|0.500000| |8.927854|17.585425|8.846626|7.763117|5.793823|3.479575|6.848500|6.162723|6.605658|7.090383|6.692543|4.552554|0.172908|0.213517|0.214771|0.500000| |8.855344|17.521877|8.822449|10.090607|6.635802|4.085252|5.535610|4.587951|4.932611|6.561115|6.981440|4.645840|0.206230|0.217059|0.173026|0.304401|0.500000| |7.013514|7.985111|9.153006|25.941936|13.099092|7.930875|6.029938|4.423259|4.239868|5.769256|4.968695|5.073028|0.238627|0.151537|0.153994|0.153536|0.227954|0.500000| |4.138346|4.155917|4.845711|10.283754|12.596594|17.576360|4.173329|3.311980|3.095262|3.828013|3.355887|3.975052|0.140643|0.098308|0.103384|0.093907|0.116354|0.235647|0.500000| |3.430231|3.485092|4.336026|8.038549|12.958161|17.733420|4.209373|3.429733|3.088974|3.630427|3.027587|4.054591|0.109369|0.081332|0.091763|0.082698|0.092785|0.152687|0.285819|0.500000| |6.322209|6.252386|8.347625|9.110033|9.258773|5.117937|17.738286|8.941236|5.633469|5.570542|4.003296|4.759019|0.169954|0.130453|0.208333|0.152829|0.132251|0.159544|0.121064|0.125936|0.500000| |4.056727|4.557467|5.618668|5.713978|5.605578|3.299017|8.959154|17.712080|8.353444|5.567437|4.027954|4.748126|0.101033|0.095415|0.128346|0.134411|0.102760|0.100532|0.080693|0.085942|0.206420|0.500000| |3.469142|4.445414|5.651194|5.772683|5.319044|3.116046|5.978546|8.761509|17.537415|8.651002|6.222373|7.400199|0.087080|0.084792|0.097976|0.134435|0.109358|0.099015|0.077612|0.079791|0.127001|0.202494|0.500000| |4.330313|5.901706|6.432891|5.946761|5.065553|3.000730|6.427037|8.857782|17.488367|8.653680|7.149392|5.568162|0.101646|0.106965|0.122205|0.208282|0.138368|0.106376|0.077144|0.074959|0.133694|0.192434|0.303661|0.500000| |4.587229|7.119226|6.506307|6.724733|5.154741|3.140594|4.767990|4.838232|6.768862|8.673822|17.576939|5.516436|0.109805|0.119093|0.113138|0.230858|0.215165|0.126892|0.084909|0.075712|0.106603|0.108545|0.152996|0.212617|0.500000| |4.184046|6.132637|6.633026|8.307690|6.147425|3.750090|4.480163|4.231066|5.426702|8.773725|17.538610|6.916843|0.109087|0.105878|0.100658|0.158970|0.205000|0.153468|0.102454|0.088289|0.102956|0.095434|0.131784|0.143026|0.301017|0.500000| |3.459463|4.792422|5.367621|6.103860|5.044332|3.077832|4.221968|4.495025|6.680905|8.824376|17.538545|7.171743|0.087984|0.088405|0.088715|0.140169|0.139239|0.109745|0.081324|0.075883|0.095290|0.103317|0.178547|0.180734|0.302942|0.302253|0.500000| |3.141267|4.039754|5.435839|6.668344|6.281712|3.683845|4.765143|5.164763|6.941061|8.832581|7.073672|17.533306|0.083632|0.077022|0.083789|0.109856|0.108809|0.110545|0.091033|0.093643|0.107773|0.119622|0.219735|0.148596|0.143961|0.171056|0.219468|0.500000| |3.583700|4.639977|6.655436|9.989847|9.174625|5.160567|5.082939|4.720363|5.497208|8.746322|7.002374|17.597780|0.099553|0.086112|0.091927|0.115381|0.129980|0.155053|0.126086|0.123576|0.118096|0.106839|0.145748|0.123237|0.140928|0.207590|0.177868|0.301517|0.500000| |3.575643|4.444283|6.856357|8.772249|9.443748|4.979696|6.618276|6.584861|6.959646|8.711140|5.528965|17.604001|0.097723|0.084038|0.097380|0.114439|0.113111|0.133887|0.113553|0.126678|0.148746|0.147386|0.193451|0.139405|0.122291|0.140982|0.144196|0.301140|0.302344|0.500000| 497.579910 -2701.000427 1007.043315 -71.650388 -1268.027589 770.053598 -497.973991 2.000792 401000000000000C 4181BCA280000004 4118AD67A6F4DEA1 4076BFFFFFFFFFFF C000000000000000 40BA480000000000