NIST 07251215353D 1 1.00000 -311.39623 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 20 0 0 1 0 0 0 0 0999 V2000 -0.9666 0.9092 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -0.2581 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -1.4345 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -1.3398 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -0.0617 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 0.3711 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 -1.0116 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 2.2697 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -0.2687 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 -2.4332 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -2.2236 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -1.2340 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.2967 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 0.7482 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 1.0536 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.9552 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 -1.6308 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 2.6782 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 2.9873 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M CHG 1 2 -1 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 > B1148 > B3LYP/6-31G* > 5.1363 debye > -311.396233959 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 154.0187 1.3225 257.7733 2.4132 344.5573 40.8068 371.5699 63.5385 397.6512 1.3310 477.3158 7.6631 514.6432 61.5401 580.7923 15.1837 605.2314 3.4809 680.8645 25.6297 738.4137 8.2858 779.3736 5.8767 799.6020 4.7193 824.5728 0.2612 875.8733 1.6719 884.6136 4.3651 929.0623 2.3387 938.9563 2.7371 958.8832 0.6007 964.9270 2.0452 1008.6738 10.4270 1044.3357 0.3741 1047.2851 14.7700 1129.0682 9.4005 1130.3387 4.6994 1177.6843 2.4270 1190.4771 4.4824 1245.8157 1.1272 1259.8078 5.1399 1275.6205 1.8469 1282.6268 2.9796 1303.1130 33.4670 1317.7457 19.7462 1339.7632 5.9897 1346.1313 1.6408 1477.9100 29.8590 1502.2662 0.7541 1508.1771 1.8447 1531.8832 1.2540 1616.7436 315.1431 2919.0295 185.0737 2966.5928 97.6494 2994.3969 137.8847 3002.2027 244.4036 3038.6787 129.6900 3065.1637 30.8167 3087.2802 84.0399 3093.1545 41.1215 3105.1661 47.2238 3112.2162 104.8463 3167.9367 89.6328 > 3.52941 GHz 2.06569 GHz 1.86912 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$