Version2.5 2022-09-09T03:21:35Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 04-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C2NN=CC2C(=C)C1C#C RHF 6-31G(d) (6D,7F) CC1C2NN=CC2C(=C)C1C#C C1[X(C10H12N2)] 66 C1 204 CC1C2NN=CC2C(=C)C1C#C C#CC1C(C)C2C(C1=C)C=NN2 CC1C2NN=CC2C(=C)C1C#C InChIKey=WYGPNXOHCKCSSA-UHFFFAOYSA-N InChI=1S/C10H12N2/c1-4-8-6(2)9-5-11-12-10(9)7(8)3/h1,5,7-10,12H,2H2,3H3 InChI=1/C10H12N2/c1-4-8-6(2)9-5-11-12-10(9)7(8)3/h1,5,7-10,12H,2H2,3H3 CC1C2NN=CC2C(=C)C1C#C C01[X(C10H12N2)] 66 C1 204 CC1C2NN=CC2C(=C)C1C#C CC[C@@H]1[C@@H](C)[C@H]2[C@@H]([C@@H]1C)NNC2 CC[C@@H]1[C@@H](C)[C@@H]2CNN[C@@H]2[C@@H]1C InChIKey=MCGZWKRHSNAVOV-GRDBIXFFSA-N InChI=1S/C10H20N2/c1-4-8-6(2)9-5-11-12-10(9)7(8)3/h6-12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1 InChI=1/C10H20N2/c1-4-8-6(2)9-5-11-12-10(9)7(8)3/h6-12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1 4.940153997371D+02 -2.544754010013D+03 695.7356132603 -494.4302048 1-A 1708.2646 43 161 204 |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| -15.58972 -15.57546 -11.26237 -11.25593 -11.25486 -11.24615 -11.24373 -11.23705 -11.22218 -11.21868 -11.20962 -11.20793 -1.33509 -1.15486 -1.09954 -1.04023 -1.02838 -0.99073 -0.93937 -0.86571 -0.80371 -0.77290 -0.74169 -0.71050 -0.70487 -0.66051 -0.63472 -0.61767 -0.59888 -0.59353 -0.57646 -0.55315 -0.53393 -0.51826 -0.50591 -0.48090 -0.47824 -0.45967 -0.43369 -0.38058 -0.37114 -0.35532 -0.33269 |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|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| 0.15160 0.19655 0.20799 0.23863 0.24037 0.26570 0.27612 0.27985 0.28412 0.30213 0.30499 0.31655 0.32409 0.33967 0.34192 0.34534 0.37170 0.37684 0.39717 0.42371 0.43504 0.44965 0.46928 0.50315 0.51834 0.55953 0.56426 0.62278 0.63555 0.67706 0.70466 0.72019 0.72769 0.76873 0.76907 0.79467 0.81899 0.83655 0.85649 0.86533 0.87050 0.88141 0.89635 0.91166 0.92623 0.93085 0.96095 0.96955 0.97967 0.99548 0.99654 1.01963 1.03267 1.06800 1.07643 1.08218 1.09385 1.11697 1.12349 1.13231 1.13860 1.14520 1.16219 1.17366 1.18491 1.19171 1.20074 1.21446 1.22709 1.22858 1.24753 1.26191 1.27460 1.28335 1.30546 1.33693 1.37200 1.45553 1.49024 1.50825 1.53984 1.57903 1.61501 1.62944 1.67529 1.72303 1.74716 1.79755 1.81084 1.82585 1.84745 1.85847 1.88942 1.91541 1.92878 1.95904 1.97585 2.00154 2.05227 2.08042 2.11094 2.12036 2.14370 2.17825 2.20126 2.21858 2.23714 2.26927 2.27552 2.28749 2.33066 2.33544 2.37185 2.39105 2.40499 2.43075 2.45240 2.48806 2.52352 2.53298 2.55477 2.61106 2.62126 2.63602 2.64829 2.69196 2.72637 2.73600 2.75899 2.79547 2.82048 2.87875 2.89366 2.93732 2.95944 2.97490 3.00548 3.02151 3.03388 3.08106 3.10516 3.11826 3.18999 3.20614 3.28805 3.33325 3.37846 3.42247 3.82484 4.21863 4.45918 4.57457 4.61118 4.66274 4.66495 4.80153 4.87081 4.91276 5.07130 5.20030 5.33090

13.17810 0.4084 -0.2519 -2.7084 2.7505 |XX|YY|ZZ|XY|XZ|YZ| -68.5945 -69.4485 -70.9900 -2.2741 -2.3459 -4.1608

|XX|YY|ZZ|XY|XZ|YZ| 1.0831 0.2292 -1.3123 -2.2741 -2.3459 -4.1608

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23.569490 8 6 7 6 2

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