NIST 07081414553D 1 1.00000 -845.45981 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 2.2681 1.4174 0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 1.3915 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 0.1449 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -1.0770 -0.2564 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 0.2064 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -0.2827 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -1.5304 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 0.4127 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 2.5857 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -1.2966 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -0.8206 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 -1.9933 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -0.2305 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.4244 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.5535 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -0.4771 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 -2.3374 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.2070 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 0.7963 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 2.2993 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 3.3497 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 3.0169 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -2.1953 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 -1.0464 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -0.4777 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -0.5745 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 -1.6203 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -1.2125 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -2.9025 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -2.2092 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 -1.2219 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 6 7 1 0 3 2 1 0 3 8 1 0 4 3 1 0 2 9 1 0 5 4 1 0 7 10 1 0 1 5 1 0 8 11 1 0 2 1 2 0 7 12 1 0 3 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 8 18 1 0 8 19 1 0 9 20 1 0 9 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 11 28 1 0 12 29 1 0 12 30 1 0 12 31 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. > 2014-07-08 > R498245 > B3LYP/6-31G* > 1.6592 debye > -845.459809502 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.6203 1.0930 49.8079 0.4588 79.0573 0.2367 84.9742 0.2668 108.1247 0.2698 140.7158 0.7596 186.5594 0.0207 195.4034 0.5829 227.5762 0.2670 233.2542 0.1104 242.3851 0.3690 281.5823 0.0940 286.0697 1.6540 318.9041 0.5582 351.8157 0.9069 403.1893 0.1646 413.3638 1.4249 441.8309 0.5602 480.7453 2.5092 508.7655 7.4742 574.8620 3.0232 598.3909 9.0225 690.3162 3.3546 715.3500 16.8700 829.5684 6.6590 831.6572 6.0698 855.8511 3.6166 909.0347 7.6825 942.4153 2.9243 942.9263 4.6792 968.1748 21.9560 972.6016 4.5079 977.8787 1.8233 1042.4264 1.6949 1044.8371 3.6563 1061.6322 0.5179 1096.7595 3.5227 1107.2611 1.1779 1127.6032 3.1790 1140.8428 3.5533 1157.8944 3.7255 1198.3581 13.4038 1204.8488 7.8202 1241.0871 15.9215 1275.1059 24.9815 1292.4717 11.9604 1304.2712 5.5196 1312.8228 19.0606 1342.5479 10.8587 1368.5601 2.5276 1387.9464 5.0457 1388.5103 3.5226 1408.4719 2.9874 1431.1514 5.9385 1432.5458 7.7169 1440.1926 5.6489 1451.4404 4.1469 1501.9059 0.8076 1503.7540 5.4591 1509.7874 9.6934 1512.9699 3.9164 1519.2768 0.3048 1525.8342 2.4711 1526.0354 5.8689 1535.6839 2.0034 1537.2386 5.1914 1540.7069 10.6265 1752.8758 46.7101 3022.4682 3.0221 3032.7659 10.2424 3033.9902 19.8536 3034.3403 20.9026 3036.6693 34.6372 3043.0950 40.1768 3047.3910 25.0127 3050.9850 20.8311 3068.5151 3.8631 3081.1204 18.7369 3086.7595 35.0956 3099.6168 8.4243 3102.9463 13.6160 3106.4565 63.6872 3111.4306 25.8661 3113.1538 61.6743 3113.3171 40.8850 3126.8330 30.9366 3162.8228 8.4014 > 1.41282 GHz 0.42618 GHz 0.36116 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$