NIST 06201418153D 1 1.00000 -553.80182 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 -5.4427 2.8813 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 2.2975 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 2.3001 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 2.8648 -0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9431 0.9007 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 0.6166 0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -0.2092 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 1.3269 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -0.1321 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 -0.5258 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -0.4141 -1.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8348 2.9448 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3720 1.2859 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2724 2.2922 2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 0.8211 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -1.0831 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8399 0.1139 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 1.1560 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 0.9402 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 2.4037 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 0.0899 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -1.5727 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 2 5 1 0 6 8 1 0 9 11 2 0 6 5 1 0 5 7 1 0 7 10 1 0 10 9 1 0 6 9 1 0 3 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 7 16 1 0 7 17 1 0 8 18 1 0 8 19 1 0 8 20 1 0 10 21 1 0 10 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. > 2014-06-20 > U333168 > B3LYP/6-31G* > 6.2990 debye > -553.801820040 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 57.9888 0.9115 75.3362 1.4205 116.1110 6.4963 141.2106 0.2731 156.5051 1.6338 167.5296 8.7564 196.3998 0.7950 220.8030 0.6707 239.6466 0.3281 315.1207 10.5404 350.7442 2.3475 457.2678 5.6623 494.7231 1.5619 556.5257 3.8943 584.5640 12.6323 636.3463 3.8550 666.2871 10.4329 732.7431 8.4215 775.0584 5.0445 858.9548 7.0230 886.0939 9.7399 946.9805 1.0854 1012.1285 23.0014 1037.0918 4.5923 1064.0180 28.3161 1087.5074 31.9989 1133.6822 116.1817 1160.3054 38.6080 1166.9759 72.2235 1176.6156 1.9764 1182.2052 5.7159 1233.9990 13.6491 1250.8484 223.2124 1267.0331 53.9293 1305.3792 32.9407 1328.3601 12.9443 1354.8279 12.6279 1392.3204 24.3662 1439.3140 92.6500 1471.1168 40.9734 1498.5813 2.3063 1505.5091 2.4198 1522.2462 12.1272 1525.3127 17.7128 1528.2536 2.4787 1532.3106 5.6673 1543.0923 11.2542 1823.2371 315.5875 1846.6796 288.4056 3043.7715 44.1691 3052.1344 17.4641 3068.6910 28.6967 3080.3715 11.3521 3082.2929 37.5721 3100.0954 23.7140 3122.4404 12.3143 3125.3752 30.9880 3142.4110 13.5182 3166.3482 19.4003 3168.2430 1.0951 > 2.00769 GHz 0.78820 GHz 0.70732 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$