Version2.5 2022-09-30T02:35:58Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 08-Sep-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC2CCCC(=C)C2(N)C1 RHF 6-31G(d) (6D,7F) CC1CC2CCCC(=C)C2(N)C1 C1[X(C11H19N)] 87 C1 218 CC1CC2CCCC(=C)C2(N)C1 CC1CC2C(C1)(N)C(=C)CCC2 CC1CC2CCCC(=C)C2(N)C1 InChIKey=ALYYSAABUSANFR-UHFFFAOYSA-N InChI=1S/C11H19N/c1-8-6-10-5-3-4-9(2)11(10,12)7-8/h8,10H,2-7,12H2,1H3 InChI=1/C11H19N/c1-8-6-10-5-3-4-9(2)11(10,12)7-8/h8,10H,2-7,12H2,1H3 CC1CC2CCCC(=C)C2(N)C1 C01[X(C11H19N1)] 87 C1 218 CC1CC2CCCC(=C)C2(N)C1 C[C@H]1C[C@@H]2[C@](C1)(N)[C@H](C)CCC2 C[C@H]1C[C@H]2CCC[C@@H](C)[C@]2(N)C1 InChIKey=XERFBPWOKLCBQE-LNFKQOIKSA-N InChI=1S/C11H21N/c1-8-6-10-5-3-4-9(2)11(10,12)7-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m0/s1 InChI=1/C11H21N/c1-8-6-10-5-3-4-9(2)11(10,12)7-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m0/s1 4.817819296137D+02 -2.670810020804D+03 773.9615769104 -482.0412753 1-A 2095.0315 46 172 218 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|2.948166|3.760189|4.517951|6.869851|8.859256|17.503213|8.840714|6.660137|5.162084|5.584579|6.071732|4.177517|0.075887|0.073974|0.080445|0.098938|0.117872|0.111093|0.211893|0.217139|0.173675|0.500000| |2.710660|3.259061|3.989041|5.536979|8.793101|17.533379|8.834069|5.490483|4.218178|4.827393|6.152824|3.538111|0.070448|0.067532|0.076782|0.083048|0.102638|0.106934|0.143734|0.209963|0.214293|0.303369|0.500000| |2.715664|3.272352|3.550883|4.914343|5.465491|8.809885|17.551895|8.891664|7.339121|5.501219|6.615288|4.012765|0.067920|0.070164|0.076963|0.083461|0.087712|0.092425|0.134513|0.123154|0.137233|0.217171|0.211025|0.500000| |3.086576|3.642660|4.099420|5.650669|6.672260|8.869433|17.557898|8.954742|6.111233|6.725909|9.799209|4.410287|0.076509|0.077697|0.091090|0.088303|0.096926|0.112699|0.135373|0.137661|0.193297|0.174297|0.217964|0.302591|0.500000| 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