NIST 08031215113D 1 1.00000 -900.27412 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 41 0 0 0 0 0 0 0 0999 V2000 29.0295 23.8683 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6861 24.0055 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6673 25.0594 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7923 22.5811 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0842 25.2698 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7542 26.4531 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0833 26.3156 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0833 27.6450 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9318 27.2819 0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0588 25.2134 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4550 24.0245 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8579 26.4462 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0512 25.3983 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3157 22.7886 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 22.9534 -0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7214 24.4408 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1875 26.9742 2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0057 25.7382 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9513 27.8478 3.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9042 24.1465 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0870 23.1305 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7505 21.8764 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2998 22.0841 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0438 25.3613 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6796 28.3178 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 30.6858 23.8770 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2987 26.1504 2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7185 26.2520 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4595 25.6092 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6515 21.8833 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 32.6087 22.1193 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3759 23.6754 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7246 27.5182 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8913 25.9845 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7968 28.2537 3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3253 24.1808 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 33.7584 24.1432 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 1 4 1 0 5 2 1 0 7 3 2 0 3 10 1 0 4 14 1 0 6 5 2 0 7 6 1 0 6 8 1 0 9 7 1 0 12 9 1 0 10 11 1 0 10 12 1 0 13 10 1 0 14 11 1 0 11 16 1 0 17 12 1 0 20 13 1 0 14 15 1 0 15 20 1 0 16 18 2 0 18 17 1 0 17 19 1 0 2 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 8 25 1 0 11 26 1 0 12 27 1 0 13 28 1 0 13 29 1 0 14 30 1 0 15 31 1 0 16 32 1 0 17 33 1 0 18 34 1 0 19 35 1 0 20 36 1 0 20 37 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 > 466-97-7 > B3LYP/6-31G* > 4.6628 debye > -900.274116737 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 73.0129 0.5920 91.6180 0.2819 135.2907 0.4058 138.2720 1.2626 182.6578 1.9555 210.5912 7.2323 226.9194 1.1246 238.3079 111.8296 273.9406 0.1282 286.4744 1.3603 306.6389 1.4340 323.3417 3.1361 351.1486 0.9976 362.9706 2.0362 374.3710 5.6704 393.5420 105.6498 400.0598 6.4129 434.7302 21.7814 444.4856 8.4676 482.6257 11.3710 490.9106 7.8944 536.0968 6.4838 553.2317 3.9798 564.5185 1.6789 589.2953 23.6203 606.6762 1.2637 618.1895 17.3106 640.1117 4.8520 672.2800 6.1734 688.4473 16.8695 701.7035 0.4829 736.7173 10.0721 762.5245 14.0100 783.3882 35.7614 811.2134 13.0637 820.0818 11.8168 850.2392 9.5631 881.6877 20.8330 891.5582 6.0037 926.8928 10.0409 929.8741 2.9403 944.9755 10.5375 954.8338 41.8864 982.4347 46.6146 990.7253 17.6951 993.7094 3.1305 1014.6575 10.2633 1050.5737 21.0554 1068.6042 46.0832 1072.7273 11.0857 1086.2886 26.4466 1102.7736 49.9327 1117.4149 57.1176 1156.9169 6.2072 1162.9769 4.9715 1183.4362 30.9894 1184.7165 22.7670 1204.9539 8.5635 1217.5339 77.4841 1234.3153 15.0656 1243.6613 16.4695 1248.6952 50.5645 1251.1174 90.0812 1263.1453 68.2517 1274.4427 18.0385 1308.0318 22.0117 1328.2553 11.8564 1334.4652 25.3735 1348.6593 13.1972 1359.8124 14.2492 1365.5400 8.8080 1373.1300 5.9329 1384.1224 21.9856 1390.8867 4.2278 1401.5048 12.5064 1409.5642 7.2753 1414.5936 0.8883 1434.8738 8.0770 1479.0583 1.6328 1489.1793 19.0809 1499.0677 37.4570 1502.9878 19.6467 1518.2264 3.9641 1545.9758 2.0815 1551.6322 51.6562 1666.1045 13.9870 1672.9757 61.7511 1691.8682 14.9846 2961.8368 86.8290 2997.0508 11.2420 3005.4462 14.6711 3011.0418 13.5795 3021.0649 87.7676 3029.9467 56.7492 3065.4588 34.8830 3080.4712 24.1048 3086.7372 35.3659 3126.1438 28.4978 3141.6280 9.8212 3164.6984 47.8222 3180.7429 15.1580 3207.5108 14.5857 3537.1829 0.3189 3730.4158 53.9503 3746.1082 18.8778 > 0.50372 GHz 0.37723 GHz 0.25083 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$