NIST 06101410573D 1 1.00000 -1030.99745 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 1.0883 0.5511 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 0.0091 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -0.2210 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 0.9950 1.6322 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 0.2195 2.1553 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 0.7797 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5128 -0.0428 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 0.3996 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 0.7022 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 0.8578 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -0.2762 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.2232 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -0.0761 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 1.8474 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 -1.1057 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4568 1.4726 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 0.1880 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 -0.1421 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 3 12 1 0 3 13 1 0 6 14 1 0 7 15 1 0 8 16 1 0 8 17 1 0 8 18 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. > 2014-06-10 > R82227 > B3LYP/6-31G* > 2.6708 debye > -1030.99745284 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.2556 0.2488 55.6206 1.4735 75.4492 0.1599 99.0877 0.4994 128.8000 2.2700 171.1795 1.9059 207.7113 1.7983 249.3722 1.6992 271.4739 0.9476 324.3344 1.7141 404.5322 0.1866 417.4227 1.9756 494.5545 0.1028 574.3229 3.9042 763.6326 14.0690 779.6545 3.9553 803.0329 1.2102 906.7046 4.8202 951.1434 1.2273 953.3448 33.7843 961.7084 23.6361 989.5774 31.0146 1032.9416 12.3337 1075.0519 0.4204 1093.8351 4.5500 1119.5218 1.2499 1224.9085 1.3171 1265.3862 20.2954 1281.2543 16.5717 1334.8405 3.3155 1338.1007 0.3169 1439.7289 3.4260 1467.5933 2.4208 1507.4858 7.0352 1511.0372 5.6808 1515.7365 9.7772 1694.7316 1.4664 1723.2086 2.4881 3035.4725 34.0427 3077.3051 10.0068 3083.2702 19.6539 3124.2366 12.8017 3134.8673 3.8269 3160.1520 10.8750 3162.4687 12.6076 3171.6461 10.3983 3178.9941 13.8603 3243.7436 16.9497 > 2.37192 GHz 0.61875 GHz 0.52265 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$