NIST 07201423413D 1 1.00000 -1120.56850 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 6.7708 1.7982 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 2.3431 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5060 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 0.1729 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -0.3546 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 0.4534 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1581 -0.0602 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 2.1387 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -2.0887 0.3993 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -2.0279 1.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8223 -2.7173 -0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 -2.6460 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 3.6581 -1.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0076 -0.3223 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 1.3747 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6545 2.4279 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -0.4832 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 -1.7476 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5965 -2.9585 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 4.3071 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 4.0167 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9676 -0.6401 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5830 -1.1208 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1509 0.5845 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 2.0591 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 0.5420 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 0.9804 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 5 9 1 0 9 10 1 0 9 11 2 0 9 12 2 0 2 13 1 0 7 14 1 0 6 7 1 0 8 15 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 1 16 1 0 4 17 1 0 10 18 1 0 10 19 1 0 13 20 1 0 13 21 1 0 14 22 1 0 14 23 1 0 14 24 1 0 15 25 1 0 15 26 1 0 15 27 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. > 2014-07-20 > 54179-10-1 > B3LYP/6-31G* > 4.9156 debye > -1120.56849719 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 56.5194 3.2807 66.0957 3.3957 95.9439 1.4897 112.4856 2.2594 126.9572 5.9826 135.0406 3.3475 157.7537 0.2457 179.3463 40.7208 197.5719 14.4700 221.3119 3.9630 241.4139 1.1724 263.8697 1.1554 286.8017 11.0251 301.1271 3.3916 319.4486 1.0943 342.2206 16.7541 374.3328 37.4890 397.7772 24.7365 425.5238 0.8103 454.7503 25.7000 471.0651 15.5705 486.8417 46.3033 526.3050 132.8045 531.3785 69.3981 558.6271 204.1384 618.4950 10.7302 638.9637 87.1666 696.7183 81.1398 707.8276 10.3542 734.2126 120.9024 751.2613 5.7941 827.7605 18.3595 850.7668 16.0508 891.2528 22.3358 909.1195 82.3163 1001.1645 39.4398 1064.9378 107.2447 1075.9162 22.5910 1106.2453 79.7960 1124.1064 17.2877 1163.2895 215.5145 1183.7421 4.4602 1186.5769 0.9229 1202.7324 25.4327 1223.1612 1.0530 1238.6136 51.8268 1254.5749 188.5583 1291.8392 119.4381 1314.8583 209.0434 1346.1634 48.0084 1397.2172 14.7943 1456.9622 81.8440 1501.6147 10.4327 1503.7143 9.6950 1515.6788 7.8173 1519.6785 6.5764 1534.6857 2.2193 1534.9044 57.2746 1559.6130 245.3580 1607.1684 36.4909 1630.2905 49.6598 1650.1399 0.6785 1684.8524 196.1577 3034.1552 47.9545 3049.0278 50.4910 3096.6587 33.7026 3129.2968 21.1155 3161.9226 28.2179 3162.2366 19.3477 3197.6443 8.2083 3248.1486 4.9332 3462.4420 16.7488 3571.2529 41.6071 3575.6327 30.9415 3678.5808 24.5311 > 0.79453 GHz 0.41776 GHz 0.29748 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$