NIST 07021513093D 1 1.00000 -828.20391 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 -2.1021 2.5563 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 1.5253 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 0.7314 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 3.3248 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -0.5928 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 1.4709 -0.2876 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 4.3601 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1683 -1.0253 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 -0.0225 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 5.1314 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 6.1687 -2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 6.9342 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 2.0378 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 3.2651 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 2.0432 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 0.8152 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 3.8292 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 2.6118 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -1.2456 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 3.8557 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 5.0722 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4146 -2.0404 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 -0.0654 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 5.6350 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 4.4197 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 5.6656 -3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 6.8804 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 7.6678 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 7.4747 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 6.2529 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 4 7 1 0 7 10 1 0 10 11 1 0 11 12 1 0 3 5 2 0 5 8 1 0 8 9 2 0 9 6 1 0 3 6 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 12 30 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. > 2015-07-02 > 18794-78-0 > B3LYP/6-31G* > 0.7430 debye > -828.203912813 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.2766 0.0895 42.2176 0.0502 49.9787 0.0083 69.4686 0.0179 100.7722 0.0086 114.8332 0.1371 140.9850 0.0090 156.7046 0.0064 217.3781 0.0136 230.2296 0.7283 251.6228 0.0018 297.4421 0.5917 349.7612 0.4366 417.6162 0.1484 460.0355 0.7124 519.0443 5.1331 575.1240 0.3388 621.9669 0.1900 674.4346 3.2538 702.6510 56.2372 738.8529 4.6473 744.5926 0.3155 749.0066 1.2863 774.8536 0.6783 832.4060 7.7140 843.0902 1.9183 860.5096 9.1237 904.9520 0.5623 906.9326 1.2524 930.8267 0.3300 996.7317 0.2764 1020.5324 0.9802 1036.2133 0.4829 1048.6903 1.2990 1063.7193 3.0177 1069.9440 0.4158 1078.3199 0.3399 1100.8828 2.9115 1123.4895 0.9898 1145.2580 2.2809 1189.0107 6.5902 1231.5427 0.3414 1252.3535 1.7503 1264.7204 8.7445 1288.9756 3.6233 1310.2800 0.8819 1324.7419 1.0869 1338.9164 0.3201 1348.7639 0.2783 1350.8361 0.1256 1360.6466 5.1091 1394.4068 0.5489 1407.0708 0.1242 1420.3466 1.2667 1426.5242 0.5672 1441.3659 0.9074 1507.3459 7.5042 1509.0066 2.7602 1514.7989 0.1491 1516.0596 0.3525 1520.4774 0.3145 1529.4988 1.5342 1530.1630 5.5206 1538.5651 0.1207 1545.1159 4.3874 1605.4180 1.9884 3011.2191 0.0019 3012.7248 2.0350 3019.5534 14.0957 3027.1073 24.6811 3028.4791 45.8896 3032.3494 0.8798 3037.8282 29.6053 3039.1317 49.3183 3041.5490 48.0715 3052.9959 2.0518 3062.0815 6.9735 3071.2311 49.2832 3087.1826 88.2736 3106.1028 69.4107 3111.0524 44.6464 3207.9628 9.6152 3225.2038 10.3950 3269.8593 1.7042 > 3.13123 GHz 0.19988 GHz 0.19499 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$