NIST 07011510213D 1 1.00000 -618.17464 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 32 0 0 0 0 0 0 0 0999 V2000 0.8786 4.1831 5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 3.2975 5.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 3.5130 4.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 2.2351 5.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 2.7205 3.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 1.9716 7.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.4490 5.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 2.9391 2.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 1.6604 4.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2993 2.0810 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 3.9674 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5453 0.8243 4.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 1.0254 3.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 2.2813 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9914 4.1436 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 3.2942 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 4.9442 4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 3.6071 5.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 4.7017 6.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 4.3305 3.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 1.1247 7.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 2.8419 7.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 1.7445 6.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 0.6332 6.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 4.6387 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 0.0211 5.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 0.3861 3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1178 1.6177 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 4.9432 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 3.4363 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 2 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 4 2 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 9 5 2 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 9 1 0 0 0 0 12 26 1 0 0 0 0 13 12 2 0 0 0 0 13 27 1 0 0 0 0 14 10 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 14 2 0 0 0 0 16 30 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 > 3674-65-5 > B3LYP/6-31G* > 0.8596 debye > -618.174640338 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 70.4656 0.1175 80.1902 0.6141 146.5561 0.0308 165.5756 1.0718 184.0779 0.5060 185.9460 0.4015 198.1983 0.1155 282.3106 0.5359 296.8317 0.3577 335.2743 0.6005 339.8393 0.1651 391.0096 0.7476 419.3408 0.0147 448.4344 4.9432 462.3427 1.6256 508.7661 0.4708 539.9443 0.4241 552.6492 0.3595 564.9523 2.9739 593.5170 1.6343 642.4458 0.3402 665.2673 5.0733 724.9306 2.6520 738.8035 0.6060 760.3071 25.9564 779.0953 0.5165 791.5362 0.5445 798.9051 0.5963 827.2337 22.7488 875.6823 20.2564 880.2852 1.3455 893.3288 2.0425 904.5651 9.5087 943.8641 2.7249 969.8441 0.0007 983.0332 2.8683 983.5889 0.0435 1032.9221 11.3802 1050.3704 1.6233 1061.5899 6.2260 1069.2635 3.4572 1084.3937 0.0008 1123.9642 0.1763 1162.2453 1.8303 1187.2487 1.1905 1196.7929 0.2008 1230.3713 0.1806 1244.1571 2.9870 1255.7547 3.4031 1290.5798 3.4215 1317.2134 0.3109 1327.1355 0.0767 1382.8703 1.0731 1392.2802 3.1315 1425.3960 0.2648 1441.0844 0.4112 1450.2558 2.0869 1470.3443 1.1428 1476.0028 1.0267 1506.5230 0.0344 1508.7978 13.2668 1521.2523 17.9983 1521.3548 15.3387 1522.6690 3.1807 1553.4753 10.9833 1568.9620 1.4622 1617.9414 0.3857 1662.9160 4.7598 1675.1547 0.3789 1681.8397 2.9976 3035.3051 10.6521 3037.7517 77.2218 3082.3208 14.8327 3083.8168 27.2834 3125.0872 31.7318 3126.7987 3.9253 3170.0624 16.2149 3174.8082 6.5311 3177.7759 4.3177 3187.0751 10.6604 3194.1369 36.5709 3195.7810 9.1272 3205.0368 36.1959 3218.8596 26.2221 > 1.23153 GHz 0.35001 GHz 0.27347 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$