NIST 07021519233D 1 1.00000 -1072.76803 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 -0.2118 0.6127 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 1.1162 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 1.9895 -1.8404 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 2.8783 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 4.2569 -0.4544 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 4.6113 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 5.1982 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.0187 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 5.5523 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 1.4370 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -0.1015 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 0.0984 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 1.8759 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 3.2606 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 2.1933 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 3.6545 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 5.3834 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 4.5220 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 6.1480 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 -0.4877 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 0.3380 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -0.7880 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8288 5.7720 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 5.1090 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 6.5039 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 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. > 2015-07-02 > R155849 > B3LYP/6-31G* > 2.5225 debye > -1072.76803299 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.6307 0.3856 36.3715 0.0193 47.3909 0.3235 93.5886 3.4260 122.6650 0.2664 200.1232 2.0308 224.4586 0.3011 227.6191 0.0310 236.8956 0.0420 260.9463 0.0638 268.0991 0.0306 322.5793 0.5018 333.0509 0.6010 342.9878 0.9697 364.1059 0.5990 420.4737 0.7241 430.4904 1.1517 623.8932 3.6173 633.5221 2.6638 708.7609 0.2056 737.8668 19.8828 861.6431 6.6350 892.6859 2.0491 893.1172 1.4058 946.9964 1.4719 950.7914 2.3111 971.0994 0.0153 971.6734 0.1182 1083.5263 15.6706 1088.5261 5.3996 1130.8123 1.4646 1136.7085 1.0366 1165.7216 9.5451 1194.8589 17.9590 1196.4895 12.4199 1251.1531 58.2154 1295.6328 16.6171 1302.7934 16.7641 1362.9060 4.2589 1372.8578 3.4390 1429.9552 5.6583 1430.8425 6.3989 1447.7263 4.6818 1448.1405 2.3665 1481.7253 5.4431 1515.1258 1.2433 1515.8756 3.8324 1516.9507 0.5201 1518.3569 3.4587 1528.9275 5.3587 1530.7222 5.1244 1536.8972 7.0616 1537.6469 6.2019 3040.6451 19.2586 3042.8042 15.7672 3043.3882 27.6568 3049.5346 42.9280 3050.0474 20.5883 3064.4585 18.9435 3078.7967 0.3542 3105.7776 11.9780 3106.7239 14.3639 3113.2969 38.5528 3113.8442 37.4659 3125.6380 12.0186 3127.3588 24.2184 3129.0631 21.9404 3131.9591 25.2015 3133.4469 21.2271 > 2.25322 GHz 0.49311 GHz 0.46930 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$