Version2.5 2022-11-23T08:25:51Z 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(NC=N)=C(C#C)C1C RHF 6-31G(d) (6D,7F) CC1CC(NC=N)=C(C#C)C1C C1[X(C10H14N2)] 72 C1 208 CC1CC(NC=N)=C(C#C)C1C N=CNC1=C(C#C)C(C(C1)C)C CC1CC(=C(C#C)C1C)NC=N InChIKey=DAIALBDBMXNRSC-UHFFFAOYSA-N InChI=1S/C10H14N2/c1-4-9-8(3)7(2)5-10(9)12-6-11/h1,6-8H,5H2,2-3H3,(H2,11,12) InChI=1/C10H14N2/c1-4-9-8(3)7(2)5-10(9)12-6-11/h1,6-8H,5H2,2-3H3,(H2,11,12)/f/h11-12H CC1CC(NC=N)=C(C#C)C1C C01[X(C10H14N2)] 72 C1 208 CC1CC(NC=N)=C(C#C)C1C NCN[C@H]1C[C@@H]([C@@H]([C@@H]1CC)C)C CC[C@H]1[C@@H](C)[C@@H](C)C[C@@H]1NCN InChIKey=HDWLGADPGWJKQH-XKNYDFJKSA-N InChI=1S/C10H22N2/c1-4-9-8(3)7(2)5-10(9)12-6-11/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m0/s1 InChI=1/C10H22N2/c1-4-9-8(3)7(2)5-10(9)12-6-11/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m0/s1 4.951949541952D+02 -2.515232259854D+03 679.7402780600 -495.6495433 1-A 2311.8975 44 164 208 |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| -15.59900 -15.53319 -11.32180 -11.28141 -11.22914 -11.22527 -11.22375 -11.22099 -11.21777 -11.21671 -11.20682 -11.20281 -1.29328 -1.18918 -1.13635 -1.04502 -1.00606 -0.99270 -0.92118 -0.89014 -0.83139 -0.77972 -0.75610 -0.73772 -0.68870 -0.67061 -0.64912 -0.63251 -0.59773 -0.58307 -0.56715 -0.54688 -0.53817 -0.52491 -0.52071 -0.49569 -0.47296 -0.46428 -0.44772 -0.43104 -0.41893 -0.39531 -0.38373 -0.28443 |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|A|A|A| 0.14095 0.21178 0.21658 0.22407 0.23926 0.27228 0.27384 0.27620 0.29252 0.30091 0.31439 0.31777 0.32855 0.33366 0.34507 0.35550 0.36501 0.37842 0.38427 0.41229 0.44434 0.45143 0.45633 0.47619 0.50576 0.54711 0.56483 0.59684 0.62868 0.64508 0.70125 0.71401 0.73204 0.75323 0.75578 0.76472 0.77682 0.79775 0.80234 0.81239 0.83233 0.85877 0.86354 0.87720 0.89308 0.91281 0.94636 0.95971 0.96239 0.98456 0.99016 1.01477 1.03371 1.05356 1.05650 1.07838 1.09797 1.10580 1.11062 1.11723 1.13734 1.14407 1.16186 1.16825 1.18237 1.18818 1.19276 1.19690 1.21360 1.21446 1.21988 1.24467 1.26408 1.28528 1.29261 1.30906 1.36672 1.38724 1.42279 1.43430 1.46051 1.50675 1.53040 1.54944 1.58168 1.61908 1.64329 1.66839 1.68779 1.72578 1.75831 1.78676 1.80348 1.81207 1.81963 1.87425 1.89891 1.94110 1.97324 2.01085 2.03595 2.04834 2.06842 2.08846 2.15715 2.15801 2.18058 2.19676 2.21277 2.23610 2.25525 2.26017 2.28463 2.29663 2.32510 2.33322 2.36641 2.39992 2.42149 2.45780 2.49040 2.51001 2.51755 2.54725 2.57770 2.59993 2.61142 2.67953 2.68023 2.68714 2.71695 2.71984 2.76029 2.79921 2.83149 2.84872 2.89869 2.93232 2.94937 2.97090 2.99395 3.01195 3.04536 3.12389 3.13937 3.15670 3.20272 3.21260 3.32862 3.51092 3.68002 3.87805 4.23492 4.49696 4.58167 4.60881 4.67417 4.70381 4.70552 4.76230 4.83945 4.98734 5.13567 5.34316

11.57509 -1.9487 1.1052 -0.1493 2.2453 |XX|YY|ZZ|XY|XZ|YZ| -60.6572 -70.8961 -75.7297 -5.0209 -0.8600 0.7539

|XX|YY|ZZ|XY|XZ|YZ| 8.4371 -1.8018 -6.6353 -5.0209 -0.8600 0.7539

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -73.2364 37.9967 0.7570 -9.0852 -0.5370 3.0273 -1.1826 -7.1672 -1.4620 0.6315

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23.589710 5 6 5

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