NIST 06231412253D 1 1.00000 -786.28207 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 1.5585 -2.0068 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -2.4377 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 1.3718 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 0.3870 0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 0.6391 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -0.9529 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 -0.6386 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -1.6792 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 0.8323 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 -0.1933 2.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 2.0022 1.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -3.9398 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 0.2188 3.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -1.9206 -0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -2.0493 -2.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 -1.5986 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -2.5717 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -0.9406 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -2.1907 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -2.2194 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 1.6810 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 2.2570 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 1.2664 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 0.3660 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 -1.5579 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 -1.4578 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -0.4377 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -4.2367 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -4.5280 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -4.2056 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -0.7029 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 0.7450 3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 0.8776 4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -1.8091 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -0.5293 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 1 0 2 16 1 0 4 9 1 0 6 8 1 0 8 14 1 0 8 15 2 0 9 10 1 0 9 11 2 0 10 13 1 0 14 16 1 0 4 3 1 0 3 5 1 0 5 7 1 0 7 6 1 0 4 6 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 12 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 13 33 1 0 16 34 1 0 16 35 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. > 2014-06-23 > U320787 > B3LYP/6-31G* > 3.0796 debye > -786.282069859 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.1939 1.9122 36.6735 0.2660 52.2034 0.2872 58.2475 0.4873 77.0731 1.0308 94.7313 1.6236 117.1324 3.3409 128.5068 0.6631 144.5637 0.6701 169.2860 3.8704 182.4200 0.4758 190.7880 4.1011 222.5281 0.0942 237.4661 3.5717 256.9451 0.1830 274.1827 2.3395 338.1356 5.8506 345.7174 16.8844 361.8013 5.2166 400.7469 1.3997 428.2863 0.8927 458.0788 5.8841 494.8031 2.8443 534.4111 17.6501 614.5488 8.3620 653.8651 4.5863 697.0611 10.0747 761.4512 10.1324 766.0298 16.6196 831.1354 4.0712 838.6496 2.3941 841.6954 4.7274 889.9956 24.6376 916.0145 0.7166 928.6071 22.5204 935.5974 1.3371 946.6606 1.8623 971.6095 6.0356 972.8862 11.0970 982.0253 3.8002 1002.0509 13.0483 1052.4001 6.2276 1074.7427 44.0509 1118.5705 9.0780 1132.5965 80.6182 1159.8494 0.0831 1171.5578 43.8561 1183.6284 57.7296 1188.5203 0.2014 1212.1572 22.3784 1215.5574 24.6869 1219.7142 23.2045 1231.7044 43.9789 1260.4662 161.1669 1265.4645 206.0747 1296.7003 23.6677 1310.5144 122.8758 1341.2076 9.0888 1346.7128 3.4723 1354.3356 8.3210 1369.5031 94.9686 1387.2370 23.8886 1395.0375 4.5134 1416.1824 292.5801 1428.5692 13.2182 1434.8139 3.9391 1452.4610 9.0968 1498.3196 61.2774 1508.4440 7.0881 1511.0560 6.3152 1518.0919 0.4755 1522.8670 2.2074 1529.5427 6.2905 1533.3892 6.3533 1534.4130 3.6862 1536.4907 6.9625 1544.4994 18.6994 1557.8503 4.7014 1802.1104 411.7460 1818.9330 247.0410 3037.1557 5.7191 3039.1880 17.0784 3044.9738 29.8349 3070.7921 20.8576 3071.0031 29.5318 3076.4129 35.8020 3077.1288 24.5199 3093.1967 32.5455 3101.9789 13.9444 3106.4536 39.7935 3118.8655 40.8302 3127.8643 26.8531 3129.4108 2.4915 3136.8802 19.8765 3137.5274 9.8136 3147.3314 17.7405 3153.7870 21.2111 3164.5608 9.1029 3177.5512 16.1565 > 0.61710 GHz 0.42290 GHz 0.28688 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$