NIST 08031215013D 1 1.00000 -568.37437 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 19 0 0 0 0 0 0 0 0999 V2000 4.5751 1.4056 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 1.3358 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 0.2703 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 -0.9408 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -1.0205 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 0.1203 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 0.0112 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -1.0533 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 1.1573 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -0.6491 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 0.7125 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -1.2809 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 2.3455 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 2.2135 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 0.3289 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -1.8230 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -1.9507 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 1.3668 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 10 12 2 0 10 8 1 0 8 7 2 0 7 9 1 0 9 11 1 0 10 11 1 0 1 2 1 0 2 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 13 1 0 2 14 1 0 3 15 1 0 4 16 1 0 5 17 1 0 11 18 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. > 2012-08-03 > 21084-84-4 > B3LYP/6-31G* > 5.5181 debye > -568.374372736 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.2216 2.8991 93.6534 0.5840 134.4357 1.1451 215.8050 1.3108 291.3176 9.1956 326.1336 0.3061 395.7356 2.6632 412.7314 0.0171 473.2792 2.6289 560.5862 21.0866 568.7313 102.5870 630.9990 0.1548 690.5516 4.8711 693.2962 9.9589 706.1450 38.8376 763.3233 25.4575 780.3891 81.4966 803.5206 3.2631 866.4982 0.0585 942.3159 11.6662 954.0500 1.6829 972.6072 63.6943 985.4313 0.1764 1011.8955 0.0778 1018.3126 8.5736 1020.1172 1.8352 1056.1606 16.5050 1089.0402 20.9342 1116.9331 2.5966 1194.5175 51.0213 1197.7743 13.8258 1214.2252 31.6984 1340.1169 75.3161 1364.9382 65.4016 1372.0198 2.5070 1390.9750 102.2776 1498.0680 34.3105 1542.6372 17.0377 1629.4614 170.6423 1658.0688 111.4669 1667.3480 233.3823 1871.0887 505.1807 3192.8811 0.2144 3204.8085 11.3521 3213.7452 19.1752 3226.4142 5.1322 3231.8562 2.7667 3555.3294 40.3824 > 3.09865 GHz 0.52770 GHz 0.45144 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$