NIST 08101209283D 1 1.00000 -882.33919 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 5.5082 0.4448 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 -0.3612 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -0.7123 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 -0.2184 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 0.5862 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.9191 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -1.5905 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -3.0089 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 -3.9218 0.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -3.6818 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -3.7445 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -5.0669 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -4.8516 -2.8293 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 0.7022 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1849 -0.7236 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -0.4644 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 0.9569 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 1.5460 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -1.7099 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3699 -1.0781 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -2.8945 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 -3.9572 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 -4.6648 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.0745 3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5273 -3.8258 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -3.4823 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -2.9359 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 -5.3737 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -5.8450 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -6.1379 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 1 14 1 0 2 15 1 0 4 16 1 0 5 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 9 22 1 0 10 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 13 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. > 2012-08-10 > 20640-10-2 > B3LYP/6-31G* > 1.7069 debye > -882.339193451 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.4700 2.3578 32.3863 0.8380 41.7702 0.3623 59.2591 2.7423 85.7114 4.3603 102.1614 0.1096 141.1301 17.9590 178.0865 2.7354 214.1670 3.3348 225.8870 1.8445 263.9522 0.7522 302.2363 2.1047 345.9330 0.3243 370.0894 2.8394 417.7599 0.0214 435.2334 3.6582 485.0668 5.1002 508.6011 2.1232 609.2970 2.0913 636.0211 0.0379 701.6288 92.7361 715.4421 32.1752 748.4921 20.7135 757.7853 29.4581 797.8946 2.7140 826.9603 0.5599 859.7426 0.2773 861.2377 2.8602 868.7120 1.1245 910.7319 2.3320 927.5448 0.4808 945.8086 2.5877 964.4783 0.0756 994.2445 0.0792 1017.6507 0.5359 1024.8838 6.4567 1058.9734 1.4753 1071.8976 8.8712 1080.7038 6.9189 1099.1000 8.0573 1125.7948 20.9509 1140.1025 9.8395 1165.6286 89.3502 1192.1985 0.5422 1194.7544 3.0434 1214.4483 0.2323 1234.5226 0.9091 1265.4107 4.1602 1287.7954 36.1578 1319.2940 2.8517 1335.5192 5.0767 1356.8531 1.8509 1365.7208 1.2274 1377.0537 6.0360 1390.8010 6.1141 1424.7752 1.2248 1437.0154 3.9660 1498.6854 7.9073 1504.5495 21.1262 1510.2097 3.7498 1516.5098 1.9631 1526.2769 6.7678 1535.1031 5.9744 1543.1131 4.7386 1546.2006 11.5113 1642.0665 1.2552 1664.0862 5.7476 2679.6899 28.3558 3017.3234 33.8428 3022.8597 24.2672 3039.3789 1.5700 3045.3894 45.3547 3063.4893 23.4563 3070.5750 22.7489 3092.6311 13.9470 3106.8715 44.8005 3137.4773 15.1465 3139.3936 29.4734 3171.6982 11.4627 3173.0154 7.7729 3187.7660 5.1999 3196.5417 39.1731 3209.5491 21.1118 3484.3124 0.7435 > 0.68391 GHz 0.46874 GHz 0.31360 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$