NIST 07251211083D 1 1.00000 -695.32849 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 17 0 0 0 0 0 0 0 0999 V2000 -2.8290 -1.4688 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 -1.3885 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -1.0890 -2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 -0.6380 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -0.5613 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -0.9454 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -0.0912 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.2242 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -0.0449 1.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 -1.6965 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -1.4346 1.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 -2.1136 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 -0.9734 1.7018 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -1.8162 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 -1.1266 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -0.3412 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 7 8 2 0 7 9 2 0 10 12 2 0 5 4 4 0 4 3 4 0 3 1 4 0 1 2 4 0 2 10 4 0 10 11 4 0 11 13 4 0 13 6 4 0 5 6 4 0 2 6 4 0 1 14 1 0 3 15 1 0 4 16 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. > 2012-07-25 > 18771-85-2 > B3LYP/6-31G* > 5.5815 debye > -695.328492250 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.5165 0.6088 101.6131 1.5010 183.8222 1.7426 199.1263 0.5478 236.5145 0.2226 305.2480 0.8551 364.1682 1.8933 371.4277 0.0670 428.9123 0.1103 491.2792 3.0587 510.2257 1.0231 551.0190 1.0040 589.0214 2.2537 606.6457 12.2961 623.6020 0.0165 719.0364 4.9853 731.3090 3.0882 744.8263 36.2051 798.9877 29.8174 815.0370 17.2946 835.0220 5.4139 881.4703 21.6438 970.0232 0.5122 997.1823 19.4469 998.7830 1.2288 1060.4870 42.4379 1077.2857 0.0513 1178.3995 2.4970 1225.1722 24.2624 1295.0775 0.3240 1376.9114 332.2004 1387.0816 145.0524 1443.0488 7.0133 1491.0861 50.6218 1546.3266 5.9553 1586.5665 75.1228 1631.6833 127.2738 1674.0809 62.7115 1695.2904 542.5656 3224.6121 2.9645 3239.6287 2.7003 3247.4611 2.5948 > 1.62390 GHz 0.65269 GHz 0.46556 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$