NIST 06241404093D 1 1.00000 -403.32098 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 86.0305 20.0908 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 84.6186 20.6811 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 86.4658 19.3283 0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 84.8135 22.2230 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 83.9576 20.2092 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 83.8393 20.1799 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 83.5047 23.0420 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 83.7692 24.4838 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 83.9961 25.6222 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 86.6650 20.4172 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 85.3536 22.5065 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 85.4486 22.5180 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 82.9357 20.5923 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 83.8992 19.1156 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 84.5220 20.5443 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 83.8363 19.0865 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 84.2971 20.5286 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 82.7982 20.5193 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 82.9383 22.8093 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 82.8557 22.8041 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 2 5 1 0 2 6 1 0 4 7 1 0 7 8 1 0 8 9 3 0 1 10 1 0 4 11 1 0 4 12 1 0 5 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 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. > 2014-06-24 > 6140-61-0 > B3LYP/6-31G* > 3.4455 debye > -403.320977251 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.6049 10.2784 64.1739 2.9979 93.5336 1.1640 130.6987 6.8406 216.7965 0.4570 232.6399 0.2338 250.0567 0.2823 285.9876 4.0528 319.0216 0.8897 354.3509 3.0246 376.4876 0.0778 393.9108 1.1325 423.2950 0.1246 522.8564 1.4867 653.1532 5.4946 770.0714 5.8241 777.4508 2.3019 884.7983 37.9073 937.4984 1.8921 953.5064 1.8178 961.5891 1.2777 988.4172 0.2015 1022.4140 1.8122 1054.3383 4.8198 1070.1863 1.2237 1180.1708 1.3760 1218.0932 1.1641 1253.4527 5.9052 1285.1261 3.6726 1331.3328 0.2765 1361.4161 0.6849 1411.0605 2.8113 1431.0042 6.9991 1433.3528 0.9579 1458.4461 7.4231 1500.4926 2.1933 1511.8825 0.2748 1519.8015 1.4259 1524.6351 2.0320 1535.4096 10.2096 1541.4171 14.5782 1834.2511 166.0983 2370.0100 10.0998 2883.7933 108.6849 3047.0728 15.4405 3050.8541 18.3655 3062.9970 6.4878 3070.4926 10.5943 3086.4984 6.3316 3112.7520 18.2692 3117.0795 20.5083 3124.5809 12.5237 3129.3594 29.4831 3140.3528 20.0233 > 3.20013 GHz 0.76847 GHz 0.72952 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$