Version2.5 2022-09-08T06:07:38Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 02-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=CC2C2=C1CC=C2 RHF 6-31G(d) (6D,7F) CC1C2NN=CC2C2=C1CC=C2 C1[X(C10H12N2)] 66 C1 204 CC1C2NN=CC2C2=C1CC=C2 CC1C2NN=CC2C2=C1CC=C2 CC1C2NN=CC2C3=C1CC=C3 InChIKey=TWKSUANQOGQTJN-UHFFFAOYSA-N InChI=1S/C10H12N2/c1-6-7-3-2-4-8(7)9-5-11-12-10(6)9/h2,4-6,9-10,12H,3H2,1H3 InChI=1/C10H12N2/c1-6-7-3-2-4-8(7)9-5-11-12-10(6)9/h2,4-6,9-10,12H,3H2,1H3 CC1C2NN=CC2C2=C1CC=C2 C01[X(C10H12N2)] 66 C1 204 CC1C2NN=CC2C2=C1CC=C2 C[C@@H]1[C@@H]2CCC[C@@H]2[C@H]2[C@@H]1NNC2 C[C@@H]1[C@@H]2CCC[C@@H]2[C@@H]3CNN[C@H]13 InChIKey=ONVCTROLZNUTAN-SQQIUAQRSA-N InChI=1S/C10H18N2/c1-6-7-3-2-4-8(7)9-5-11-12-10(6)9/h6-12H,2-5H2,1H3/t6-,7+,8+,9+,10-/m1/s1 InChI=1/C10H18N2/c1-6-7-3-2-4-8(7)9-5-11-12-10(6)9/h6-12H,2-5H2,1H3/t6-,7+,8+,9+,10-/m1/s1 4.940951402318D+02 -2.551371340949D+03 699.0206888105 -494.480332 1-A 1811.6142 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| -15.58700 -15.57284 -11.25967 -11.25141 -11.24129 -11.23842 -11.23435 -11.23106 -11.22835 -11.22359 -11.21931 -11.21904 -1.33140 -1.17777 -1.10472 -1.07474 -1.02079 -0.95736 -0.93834 -0.88486 -0.78797 -0.77815 -0.75282 -0.71496 -0.68492 -0.66662 -0.62728 -0.60696 -0.60073 -0.58341 -0.56988 -0.54609 -0.53377 -0.51997 -0.50983 -0.50219 -0.48538 -0.47012 -0.45828 -0.43381 -0.40162 -0.33208 -0.29976 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13522 0.18766 0.22419 0.24692 0.26149 0.26479 0.28029 0.29850 0.30399 0.30971 0.31290 0.32026 0.32731 0.33289 0.34436 0.36776 0.37242 0.38084 0.40033 0.40446 0.43195 0.46288 0.48477 0.51341 0.53430 0.57102 0.59693 0.63181 0.68026 0.71986 0.74048 0.76002 0.76737 0.79386 0.79793 0.79904 0.81436 0.84672 0.86680 0.86857 0.88113 0.88611 0.89630 0.91563 0.91884 0.93309 0.94813 0.96808 0.97085 0.98796 0.99834 1.03093 1.03272 1.05938 1.08501 1.09146 1.11329 1.11506 1.12688 1.13275 1.13738 1.14293 1.15404 1.15921 1.16383 1.17890 1.19252 1.20030 1.20769 1.23015 1.24326 1.25506 1.27248 1.28753 1.29350 1.32298 1.34250 1.36166 1.42791 1.48810 1.49352 1.56504 1.59919 1.63521 1.65972 1.67914 1.70968 1.74047 1.75900 1.79310 1.86349 1.87909 1.91989 1.93167 1.98993 1.99579 2.01434 2.05304 2.10552 2.12165 2.14169 2.14948 2.17319 2.18084 2.23961 2.25584 2.28360 2.28881 2.30785 2.32003 2.34745 2.36133 2.38600 2.39804 2.41498 2.48876 2.54535 2.56295 2.57774 2.58327 2.60603 2.62834 2.63362 2.66422 2.67336 2.68194 2.71064 2.73493 2.77045 2.78721 2.83363 2.87000 2.89280 2.92801 2.93946 2.95305 2.99095 3.02959 3.04589 3.07034 3.09383 3.11027 3.14432 3.16430 3.27840 3.32416 3.38333 3.48116 3.53317 4.23418 4.43921 4.54088 4.60660 4.61007 4.69928 4.74104 4.79922 4.94502 4.95489 5.16215 5.22718

11.83631 2.6494 1.1158 0.6993 2.9586 |XX|YY|ZZ|XY|XZ|YZ| -77.5267 -65.0307 -73.2469 -4.0128 -2.7477 -0.1824

|XX|YY|ZZ|XY|XZ|YZ| -5.5919 6.9040 -1.3121 -4.0128 -2.7477 -0.1824

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21.682127 11 6 7 9 2

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