NIST 07201404493D 1 1.00000 -292.42308 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 35.1703 29.5044 0.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8657 28.8774 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0563 28.9054 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2255 29.5450 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8931 28.8779 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0031 29.6168 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4951 28.8738 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0479 30.4993 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0759 27.8300 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7256 27.8668 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 32.2856 29.0521 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9063 29.5094 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9966 30.5993 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9477 28.3865 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3119 28.3488 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 29.9051 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 36.6723 29.1384 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 34.9924 29.6183 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3268 30.6617 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 38.1781 28.3847 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5328 28.3396 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8615 29.8933 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 1 0 3 6 1 0 3 7 1 0 1 8 1 0 2 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-07-20 > 108-18-9 > B3LYP/6-31G* > 0.8793 debye > -292.423076821 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.0325 0.2630 84.5027 0.6227 188.3859 1.4530 228.4674 0.0272 242.4144 0.0327 269.4274 0.4643 281.2021 0.1783 318.4563 0.0653 343.9966 1.2282 393.3155 0.5595 427.4172 7.9684 478.4350 1.3109 500.5075 0.8237 688.9577 72.1113 844.0793 4.8802 857.0307 11.6435 930.5474 0.2067 933.6581 0.7690 935.0696 1.0757 946.1174 0.2465 954.7281 0.3062 1041.4923 1.3676 1134.4050 24.1565 1141.3833 10.3855 1153.6613 24.4739 1202.9521 67.1065 1207.4074 7.5271 1249.1411 3.4199 1337.5690 12.8421 1362.7861 9.3133 1374.1633 14.2637 1412.1163 2.6521 1422.4439 1.6137 1426.7377 11.8481 1441.2695 12.7118 1445.6079 4.2804 1498.4874 23.9155 1512.6995 0.2485 1515.2290 0.3891 1518.0301 4.0222 1518.5764 2.5321 1531.7969 5.0172 1536.5492 4.4667 1540.3526 11.5212 1542.1074 6.4261 3021.2422 7.4955 3033.3224 0.3023 3034.3778 24.7064 3036.4255 24.0122 3041.5312 46.8091 3043.2898 31.5701 3094.8159 4.2963 3096.0807 9.5737 3106.1123 46.5852 3107.2195 96.5947 3115.2728 59.5207 3127.3841 23.3326 3130.3717 33.2050 3135.3136 28.6994 3476.2009 0.9638 > 4.09696 GHz 1.52234 GHz 1.23551 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$