NIST 06081423213D 1 1.00000 -956.38172 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 0999 V2000 5.6842 1.2168 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 2.0736 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 1.5578 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 0.1772 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -0.6826 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4859 -0.1637 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 3.5113 -2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9677 4.3447 -3.7861 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9065 3.6479 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9726 4.6087 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 2.5956 -1.9905 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0629 1.7785 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8394 4.5315 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0200 5.5062 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 3.1483 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 2.2331 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.2245 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -1.7576 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 -0.8377 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5341 4.3631 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5353 5.6029 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 2.3869 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7924 0.9617 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 2.4139 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2222 4.7510 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2051 3.5038 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6356 5.4402 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6645 5.2885 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6776 6.5435 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 12 1 1 0 10 13 1 0 13 14 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 2 15 1 0 3 16 1 0 4 17 1 0 5 18 1 0 6 19 1 0 10 20 1 0 10 21 1 0 11 22 1 0 12 23 1 0 12 24 1 0 13 25 1 0 13 26 1 0 14 27 1 0 14 28 1 0 14 29 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. > 2014-06-08 > R440023 > B3LYP/6-31G* > 4.2252 debye > -956.381715228 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.7457 0.3044 23.1169 0.3463 50.5059 0.0262 61.0888 0.2985 74.6368 0.7492 96.8654 0.5581 140.0252 4.2783 184.1075 2.3539 185.9185 2.0223 236.8008 0.1702 238.5465 1.8277 288.9247 5.3191 322.1835 3.9817 379.6742 1.7648 416.7418 0.7045 453.2635 0.8119 529.2034 64.5801 548.9911 18.2451 562.4879 34.7391 609.2173 7.2102 635.9547 0.3807 642.9908 2.5562 714.6742 20.2908 764.7827 30.8489 771.5578 1.7020 795.0603 2.6045 858.0394 1.5287 863.6117 0.0242 904.4102 1.9056 924.8231 6.7801 927.5309 2.8807 971.3029 0.1318 988.5651 1.9727 1000.8084 0.2426 1019.1235 1.8940 1054.9147 0.9680 1058.4935 1.0551 1073.5409 23.0755 1099.2374 94.1117 1118.8953 4.8776 1149.2284 37.1272 1194.2551 0.0903 1197.4105 1.0545 1214.6692 2.5708 1220.2379 254.5514 1237.8877 39.0668 1259.3708 110.3579 1282.0337 1.0896 1327.6966 0.4995 1337.7835 155.2429 1351.4291 13.5495 1366.9482 25.0862 1375.4142 163.9808 1416.6107 21.0605 1443.8595 8.6687 1454.6439 54.3170 1503.1455 11.9785 1523.0279 3.2407 1530.9784 6.7116 1533.1727 3.5877 1534.0546 58.5591 1546.4161 48.4278 1548.2532 37.1167 1551.8610 437.5338 1646.3176 1.0963 1666.9241 3.1181 3036.9288 33.9146 3049.5234 11.9783 3051.5847 28.4967 3074.8893 20.9551 3082.3308 3.2773 3100.8446 8.5651 3113.0923 14.1664 3124.9552 30.6981 3128.4903 51.7566 3179.9521 6.2608 3184.5773 1.4851 3193.2742 10.3270 3202.1102 33.7391 3212.3698 19.2049 3633.4486 58.1335 > 1.17467 GHz 0.23150 GHz 0.20822 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$