NIST 07011507543D 1 1.00000 -846.82608 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 40 0 0 0 0 0 0 0 0999 V2000 6.7169 2.4202 3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5400 1.3935 3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 0.7613 2.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 2.7820 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 3.1103 3.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 2.1207 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 3.8131 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6685 1.1251 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 4.4550 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 4.1313 3.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 4.8160 4.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 2.7934 5.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 4.4678 5.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 3.4406 6.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 5.1534 6.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 5.8518 3.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 6.4986 4.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 6.1762 5.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 6.8534 6.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 4.8572 7.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 6.5405 7.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 5.5315 8.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4325 1.0863 4.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 -0.0223 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0072 2.4145 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 4.0821 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4183 0.6238 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 5.2292 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 2.0193 5.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 3.1515 7.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 6.1378 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 7.2799 3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 7.6294 5.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 4.0872 8.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 7.0663 8.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 5.2800 9.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 1 2 0 0 0 0 2 23 1 0 0 0 0 3 2 1 0 0 0 0 3 24 1 0 0 0 0 4 1 1 0 0 0 0 4 6 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 4 1 0 0 0 0 7 26 1 0 0 0 0 8 3 2 0 0 0 0 8 27 1 0 0 0 0 9 7 2 0 0 0 0 9 28 1 0 0 0 0 10 5 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 16 11 1 0 0 0 0 16 31 1 0 0 0 0 17 16 2 0 0 0 0 17 32 1 0 0 0 0 18 15 2 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 19 2 0 0 0 0 21 35 1 0 0 0 0 22 21 1 0 0 0 0 22 36 1 0 0 0 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. > 2015-07-01 > 213-46-7 > B3LYP/6-31G* > 0.0561 debye > -846.826075712 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.1269 0.1560 42.5939 0.0030 103.1840 0.0241 110.8466 0.0000 141.5089 0.3077 184.8487 0.0000 213.0236 1.4908 258.9474 3.2879 261.3848 0.0600 282.8282 0.0053 316.0318 0.0001 393.3004 0.0002 424.3180 4.7712 426.6354 0.2856 477.0695 1.0847 477.8707 0.0026 487.5239 11.2383 510.1267 0.0033 527.3503 0.2616 528.1888 6.2145 539.9062 4.8074 560.8888 0.0238 561.3491 3.5478 596.0416 0.3233 599.3798 0.0003 655.6927 0.0156 660.0062 0.1994 687.3908 16.0542 717.3007 0.0001 744.3745 0.1052 751.5368 6.7806 767.1571 0.1761 768.7222 59.6756 800.0829 1.2443 800.3738 0.0002 822.2797 65.7343 832.7610 21.6727 842.9921 0.0015 870.1172 12.5951 876.8487 0.0334 877.0242 0.5651 880.0769 7.7424 893.5943 0.0831 926.2021 0.0000 928.3715 0.0442 942.0212 0.0192 944.5319 2.9198 958.2038 0.0009 967.0919 0.5560 985.2139 0.2092 985.5719 0.0462 1059.3549 3.8933 1066.5764 0.7306 1073.5612 2.9097 1102.3793 0.1268 1163.3565 2.2288 1177.3626 1.0993 1190.1119 0.0682 1191.8061 0.3340 1202.1065 2.2996 1223.0808 1.7677 1229.3340 0.1302 1251.7969 0.7159 1266.0409 1.7358 1277.0101 0.1112 1293.3522 0.1279 1303.5333 10.0926 1306.0712 11.2940 1357.9194 0.2133 1376.4080 1.0435 1395.5206 0.2495 1397.4284 0.0171 1412.2563 0.6295 1438.1271 0.1810 1472.1334 2.2284 1478.4580 5.4089 1485.1141 1.7984 1497.7603 10.2314 1528.8188 13.0569 1560.8581 0.5468 1572.1934 0.1466 1583.9439 3.0704 1621.9153 0.2394 1642.6641 3.8965 1661.9874 1.5795 1668.4961 3.5534 1672.5142 0.1308 1678.1760 1.0650 3178.4871 0.6089 3178.6841 0.5987 3182.7794 7.3309 3183.9838 18.0762 3190.0707 2.7300 3190.3514 33.0833 3203.9476 56.1419 3205.9646 0.9994 3209.6276 35.9381 3217.1670 6.6481 3220.9153 0.0294 3227.6169 4.1962 3236.3185 40.7871 3242.7662 24.5484 > 0.96259 GHz 0.14796 GHz 0.12825 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$