Version2.5 2022-03-24T21:33:37Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 24-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(C=C1C#C)=C(C)C#C RHF 6-31G(d) (6D,7F) CC1CC(C=C1C#C)=C(C)C#C C1[X(C12H12)] 66 C1 204 CC1CC(C=C1C#C)=C(C)C#C C#CC1=CC(=C(C#C)C)CC1C CC1CC(C=C1C#C)=C(C)C#C InChIKey=NOZDDCITYJUSBO-UHFFFAOYSA-N InChI=1S/C12H12/c1-5-9(3)12-7-10(4)11(6-2)8-12/h1-2,8,10H,7H2,3-4H3 InChI=1/C12H12/c1-5-9(3)12-7-10(4)11(6-2)8-12/h1-2,8,10H,7H2,3-4H3 CC1CC(C=C1C#C)=C(C)C#C C01[X(C12H12)] 66 C1 204 CC1CC(C=C1C#C)=C(C)C#C CC[C@H]([C@H]1C[C@@H]([C@H](C1)C)CC)C CC[C@@H](C)[C@@H]1C[C@H](C)[C@@H](CC)C1 InChIKey=LCDQLYNXTBWMOF-NOOOWODRSA-N InChI=1S/C12H24/c1-5-9(3)12-7-10(4)11(6-2)8-12/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1 InChI=1/C12H24/c1-5-9(3)12-7-10(4)11(6-2)8-12/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1 4.609161954038D+02 -2.284254412482D+03 605.3212555107 -461.2583783 1-A 2532.0627 42 162 204 |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| -11.25981 -11.24965 -11.24708 -11.24072 -11.23999 -11.23648 -11.22982 -11.22650 -11.22521 -11.22366 -11.21812 -11.21487 -1.17142 -1.09719 -1.04128 -1.01975 -0.99316 -0.97059 -0.90699 -0.86022 -0.79405 -0.76032 -0.71469 -0.70296 -0.68352 -0.63482 -0.60182 -0.59079 -0.58216 -0.57480 -0.55639 -0.54095 -0.50993 -0.50138 -0.49216 -0.46976 -0.45964 -0.42744 -0.39304 -0.38650 -0.37685 -0.28405 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08790 0.20036 0.21586 0.22383 0.24168 0.26136 0.26887 0.27299 0.27547 0.28712 0.29032 0.29821 0.31913 0.32423 0.34018 0.35054 0.35533 0.38359 0.39545 0.40502 0.43023 0.44301 0.46779 0.50734 0.54367 0.59624 0.61847 0.62150 0.63862 0.66450 0.69870 0.70524 0.71289 0.73407 0.75681 0.76581 0.76759 0.77492 0.78749 0.80524 0.81936 0.84207 0.85096 0.86285 0.87717 0.89825 0.90777 0.92022 0.92930 0.95731 0.96307 0.97282 0.97920 1.01137 1.01921 1.02891 1.06892 1.08212 1.08643 1.10635 1.12294 1.13910 1.15106 1.16272 1.16979 1.18352 1.19159 1.20500 1.21274 1.22000 1.23144 1.23752 1.26296 1.27251 1.27534 1.33605 1.38278 1.43383 1.44115 1.51337 1.56933 1.57398 1.58073 1.60431 1.63305 1.65541 1.68956 1.70145 1.72063 1.75876 1.77877 1.81035 1.81429 1.82277 1.82544 1.84434 1.89253 1.95205 1.97276 2.01308 2.03575 2.06359 2.06787 2.10589 2.13698 2.16909 2.18573 2.22051 2.24208 2.25181 2.25537 2.25787 2.27688 2.29846 2.32429 2.34921 2.38439 2.40395 2.43418 2.43964 2.48010 2.50086 2.53789 2.54893 2.60196 2.61631 2.63880 2.64781 2.67728 2.70672 2.74365 2.79248 2.80729 2.84109 2.85807 2.89384 2.94587 2.98428 3.02851 3.06230 3.08224 3.13383 3.13876 3.15484 3.26023 3.43040 3.46478 3.61630 3.84984 3.87214 4.52197 4.55079 4.58697 4.62803 4.67038 4.68246 4.75634 4.77722 4.88986 5.04945 5.26628 5.30199

10.12119 -0.5712 0.1228 -0.0514 0.5865 |XX|YY|ZZ|XY|XZ|YZ| -64.7888 -66.3596 -74.3632 2.9101 0.1971 -1.2808

|XX|YY|ZZ|XY|XZ|YZ| 3.7151 2.1442 -5.8593 2.9101 0.1971 -1.2808

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21.886952 5 6 5

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