NIST 07061520463D 1 1.00000 -765.63112 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 7.8117 4.1756 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3754 3.6938 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 2.5156 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5854 5.3762 -2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 1.9326 -0.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 1.7989 1.5118 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 0.8763 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8109 0.6551 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 0.1067 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -1.0299 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8352 3.3469 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7539 4.4324 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3564 4.5181 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4360 3.4278 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 5.7050 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 6.2294 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 5.1314 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -0.0990 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 0.8179 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -0.2883 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -1.5363 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -1.7802 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -0.6562 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 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 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 3 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 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. > 2015-07-06 > 41981-68-4 > B3LYP/6-31G* > 0.3381 debye > -765.631118429 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.9007 0.0009 50.5272 0.0283 85.3475 0.1688 103.0087 0.2819 183.0062 3.4143 206.1774 0.9357 241.7057 1.2230 247.3231 0.6930 286.7383 0.6551 298.5536 0.4371 338.5329 3.9164 443.2336 4.1008 516.3480 0.0141 551.8774 0.7846 622.4378 0.3193 640.9964 0.2742 741.7153 22.3638 749.0767 0.1084 759.4111 12.4390 809.1864 9.9446 860.1427 8.0641 885.0554 0.2479 910.2620 9.0078 942.7107 4.4516 1027.8530 7.0528 1054.6294 0.3961 1080.3307 25.2261 1101.6436 14.0108 1122.5972 0.0146 1132.0155 0.0048 1143.6556 44.0913 1175.0999 5.1662 1270.3380 0.0142 1292.4856 31.7550 1298.1946 0.1562 1335.0337 2.3405 1338.8576 0.1595 1405.2938 1.2511 1417.5346 1.3315 1441.9758 1.6297 1442.3021 2.4311 1503.9649 6.7289 1506.0172 2.7594 1519.3398 3.4011 1529.5146 5.9340 1530.2960 6.4815 1537.6087 7.8902 1539.3959 3.3976 1559.5880 4.6538 1592.9142 53.0925 3025.8201 12.2392 3036.4673 17.0987 3041.2951 36.3107 3050.2583 9.6656 3051.0423 23.6805 3060.7929 10.4002 3067.4704 17.5715 3090.5095 1.6908 3115.0052 37.4880 3115.3454 20.2401 3115.7728 77.8614 3124.2718 34.9923 3280.2951 1.7414 > 2.11814 GHz 0.58478 GHz 0.46483 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$