Version2.5 2022-03-24T10:05:37Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 22-Jan-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC=CC1(CC#C)C(C)=C RHF 6-31G(d) (6D,7F) CC1CC=CC1(CC#C)C(C)=C C1[X(C12H16)] 78 C1 212 CC1CC=CC1(CC#C)C(C)=C C#CCC1(C=CCC1C)C(=C)C CC1CC=CC1(CC#C)C(C)=C InChIKey=QFBUMNFMLMOLSL-UHFFFAOYSA-N InChI=1S/C12H16/c1-5-8-12(10(2)3)9-6-7-11(12)4/h1,6,9,11H,2,7-8H2,3-4H3 InChI=1/C12H16/c1-5-8-12(10(2)3)9-6-7-11(12)4/h1,6,9,11H,2,7-8H2,3-4H3 CC1CC=CC1(CC#C)C(C)=C C01[X(C12H16)] 78 C1 212 CC1CC=CC1(CC#C)C(C)=C CCC[C@@]1(CCC[C@@H]1C)C(C)C CCC[C@@]1(CCC[C@@H]1C)C(C)C InChIKey=HUMDQQJNBQXRJR-NWDGAFQWSA-N InChI=1S/C12H24/c1-5-8-12(10(2)3)9-6-7-11(12)4/h10-11H,5-9H2,1-4H3/t11-,12+/m0/s1 InChI=1/C12H24/c1-5-8-12(10(2)3)9-6-7-11(12)4/h10-11H,5-9H2,1-4H3/t11-,12+/m0/s1 4.633595187424D+02 -2.475376297169D+03 698.1973671552 -463.622089 1-A 1994.0798 44 168 212 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0.03462 1.23900 0.78652 0.72146 113.31 130.03 145.17 188.97 270.98 318.72 352.39 425.81 444.49 475.34 567.00 601.18 611.17 619.45 675.89 720.34 836.77 847.68 1032.56 1117.54 1135.99 1140.59 1154.95 1204.41 1214.00 1343.50 1354.67 1437.43 1461.78 1467.25 1495.25 1530.91 1578.60 1588.24 1605.31 1642.27 1657.89 1701.47 1749.56 1783.63 1796.42 1826.02 1931.24 1955.02 2019.75 2067.59 2115.53 2132.55 2155.17 2198.00 2248.22 2250.91 2288.32 2344.65 2352.95 2363.04 2372.79 2378.52 2387.13 2670.94 2689.95 3467.25 4603.05 4609.24 4611.67 4648.70 4662.20 4664.75 4685.89 4697.45 4711.75 4722.73 4728.58 4804.78 4844.32 4886.45 4926.26 5271.73 0.262583 0.274250 0.275194 0.225603 -463.359506 -463.347839 -463.346895 -463.396486 1.663290D-04 MUNgauss RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC1CC=CC1(CC#C)C(C)=C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 23.452177 20.933198 31.715325 24.970619 5 6 5 |36.858105| |12.427935|36.858105| |7.550711|12.298537|36.858105| |5.801792|7.952606|12.645468|36.858105| |5.723021|7.937197|8.138703|14.466616|36.858105| |7.240713|12.065738|7.729174|8.061378|12.553934|36.858105| |6.573648|7.284018|5.047416|5.352133|7.572121|12.272599|36.858105| |4.375543|4.841504|3.890167|4.392028|6.214450|7.529614|12.933939|36.858105| |3.442550|3.762917|3.219151|3.669462|4.910498|5.324752|7.161031|16.043718|36.858105| |4.953459|7.508750|5.797274|5.737542|7.497740|12.388337|7.519465|6.359379|5.048755|36.858105| |4.429700|5.828562|4.351125|4.054899|4.857850|7.327475|6.400907|5.599192|4.624241|12.579802|36.858105| |3.902584|5.554061|5.210838|5.485305|6.644714|7.569963|5.201169|4.966439|4.372457|14.413418|7.748778|36.858105| |17.545931|8.850037|6.897455|4.972057|4.573583|5.363601|4.802418|3.508936|2.881490|4.125981|3.809710|3.420952|0.500000| |17.566595|8.693513|5.460093|4.578925|4.854136|6.500669|7.047369|4.601936|3.586834|4.751538|4.627389|3.657105|0.302948|0.500000| 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|7.260079|6.719650|4.949565|5.351709|7.068720|8.799066|17.594754|9.161712|6.022158|5.493645|4.758864|4.205614|0.143217|0.213921|0.223703|0.146513|0.111671|0.121905|0.120424|0.178453|0.500000| |6.473415|6.675485|4.461444|4.352644|5.509530|8.712320|17.578752|9.129379|6.001702|6.767264|7.085110|4.654284|0.135082|0.221421|0.160145|0.170098|0.108046|0.107571|0.098287|0.136797|0.304529|0.500000| |2.892412|3.130685|2.772598|3.150525|4.020678|4.171016|5.125108|8.488762|18.026718|4.129674|3.878166|3.799850|0.069039|0.083216|0.081875|0.080583|0.071768|0.068450|0.079641|0.129463|0.126707|0.126361|0.500000| |5.048954|6.435140|4.490952|3.916696|4.466348|6.793667|6.099348|4.871527|3.976207|8.782578|17.535406|5.875012|0.122117|0.151972|0.114210|0.227922|0.123130|0.105267|0.089379|0.107178|0.132093|0.205392|0.093355|0.500000| 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