NIST 07071505013D 1 1.00000 -935.27047 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 1.1738 0.2521 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -1.0784 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.2720 0.4407 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 3.1479 -1.9645 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 2.0297 -1.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 1.0867 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 1.1942 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 0.3873 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 0.6321 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 1.6871 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 2.5073 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 2.2378 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 1.5364 -2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 2.5937 -2.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 1.0996 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 0.3483 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -1.2231 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -1.1180 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 -1.9143 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -0.4118 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 0.0087 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 1.8720 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 3.3260 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 0.6653 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 1.1949 -3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 2.9273 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 2.1831 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 3.4703 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 2 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 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. > 2015-07-07 > 58639-46-6 > B3LYP/6-31G* > 1.2809 debye > -935.270473026 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.3075 0.7501 66.5654 0.2248 85.3658 1.8623 97.9116 0.1401 150.6315 1.3668 179.8123 2.1772 207.3442 0.4264 223.8067 0.4645 240.0248 0.8377 256.5439 1.4225 306.1549 2.7327 319.7421 1.2995 358.7752 1.2779 404.8552 4.1655 440.7446 5.0494 460.4308 4.5989 495.9571 0.6504 509.4855 2.5434 546.4496 10.8452 567.2615 2.7315 674.1469 8.9553 684.5464 1.5609 726.9158 3.9849 747.8041 28.3967 782.0733 18.3367 789.0425 6.9617 818.2336 1.6078 870.9341 1.1741 875.8947 0.0429 898.2498 0.7788 925.1349 3.0952 958.8661 0.9877 990.7936 0.0908 1018.9509 13.7118 1049.9844 10.2044 1061.1663 1.6259 1085.8023 2.5238 1111.1076 37.5733 1127.3591 8.3141 1140.6064 68.6661 1153.2096 18.0407 1180.8275 8.0507 1194.2754 5.5147 1209.6352 32.1548 1263.6926 11.7442 1306.3784 21.4080 1323.3680 23.0094 1339.4836 18.6502 1364.4533 14.8462 1384.5534 51.6331 1404.7509 29.8548 1433.7844 5.3260 1443.6428 21.5529 1495.3903 40.3624 1505.8180 3.0586 1512.0072 1.1940 1518.3764 9.3158 1519.3286 3.7084 1529.6953 1.9671 1535.5482 4.9921 1553.0526 9.0549 1632.1319 2.1138 1648.6815 37.2073 1717.9340 254.8000 3012.0123 62.6217 3022.6749 31.1206 3042.1497 26.6312 3049.7296 34.1308 3053.8332 16.4800 3114.2148 56.8886 3117.4095 21.5521 3129.8654 27.8887 3131.2764 24.1535 3160.9244 11.5546 3188.2468 1.3876 3201.7125 11.6401 3210.4606 23.8975 3223.6721 9.1380 > 0.94330 GHz 0.47805 GHz 0.33091 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$