NIST 08031214563D 1 1.00000 -5498.00443 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 43 0 0 0 0 0 0 0 0999 V2000 4.6587 1.6274 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 2.7840 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.6237 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 3.9668 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 2.7519 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 4.0144 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 2.8289 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 5.3205 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 2.8214 1.9783 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 0.3461 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 1.5109 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 2.6013 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 0.5729 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.3202 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 2.7486 -2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 3.9577 0.5953 Se 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 1.7876 -2.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 3.8979 -2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 0.6960 -2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -0.3113 -3.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 0.7008 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 4.8795 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 1.9706 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 3.7101 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 2.5459 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 6.1049 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 5.6428 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 5.2158 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 0.0312 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 0.4722 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -0.4662 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -0.2763 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 2.2218 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.4782 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 1.1293 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 1.8935 -3.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 4.8663 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 3.9135 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 3.8210 -3.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -0.3502 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -1.3178 -3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -0.0563 -4.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 10 1 0 6 8 1 0 7 9 1 0 9 16 1 0 11 14 1 0 12 16 1 0 15 18 1 0 19 20 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 11 12 1 0 12 15 2 0 15 17 1 0 17 19 2 0 19 13 1 0 11 13 2 0 1 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 5 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 10 29 1 0 10 30 1 0 10 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 14 35 1 0 17 36 1 0 18 37 1 0 18 38 1 0 18 39 1 0 20 40 1 0 20 41 1 0 20 42 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. > 2012-08-03 > 71518-92-8 > B3LYP/6-31G* > 2.4053 debye > -5498.00443143 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.4993 0.0537 28.6042 0.1637 31.6239 0.0188 39.1024 0.0494 48.6939 0.1818 55.3273 0.0582 67.5247 0.0595 100.5478 0.1871 128.3782 0.2953 144.9352 0.4643 153.5669 0.5635 184.4482 2.8086 188.1782 3.3014 207.0294 0.2200 209.1849 0.1235 212.8559 0.2060 215.5783 0.0219 233.9690 0.1969 236.8147 0.0137 247.0213 0.0440 255.7490 1.1711 279.4792 0.9981 283.0280 0.3740 286.7143 0.1628 335.8990 0.1642 340.6706 6.4160 345.8178 2.0236 351.2396 1.4744 502.2797 0.0145 506.2954 0.0392 538.5147 0.3187 540.3698 0.3388 548.3760 0.8677 550.0077 0.1789 568.7485 1.0849 570.0871 1.0188 573.2094 2.7976 573.4212 0.7406 593.9783 1.2586 595.4642 1.4477 752.3678 0.2193 754.9208 1.5174 884.2680 13.5481 884.8505 5.3296 906.8704 0.1164 907.0404 0.1188 949.6752 0.2758 952.2019 0.2282 974.0357 0.1724 974.5308 0.1059 1037.3182 5.1980 1038.4152 2.8321 1044.1427 1.2558 1045.6153 0.3507 1048.4868 1.1349 1049.2226 1.0412 1066.7442 0.4521 1067.5684 0.5444 1075.5956 9.5904 1076.1095 7.2031 1078.8861 0.1273 1079.9987 6.8922 1081.4516 5.1963 1081.5006 16.7864 1208.3718 0.7514 1210.2919 0.8448 1282.1112 0.8457 1284.1027 0.8788 1324.5449 5.8285 1325.8103 9.5379 1329.8447 2.6002 1329.9884 1.8679 1439.7554 2.6846 1440.6910 3.8603 1441.8291 3.0759 1442.6907 0.9592 1448.4878 0.1339 1449.5838 0.0890 1454.1064 1.4353 1454.5897 1.2431 1462.9970 3.3009 1463.0841 1.7872 1508.0175 2.9348 1509.3719 12.8468 1517.2316 3.7930 1518.6365 4.5278 1521.6108 3.9988 1521.8975 1.4078 1522.8463 6.2522 1524.7592 7.4261 1526.4527 34.3131 1528.6333 17.5093 1539.8782 0.7756 1540.1762 35.2544 1617.3610 7.3387 1617.9350 9.1046 1651.1557 24.2721 1651.5759 15.2223 3041.0084 41.7493 3041.1995 31.5604 3050.8605 18.5484 3051.3297 18.1620 3057.6419 19.6854 3058.2092 13.3676 3098.0285 18.1736 3098.6069 18.0983 3109.5932 9.7977 3110.3301 9.8467 3117.4495 4.6233 3118.0636 13.7185 3125.3243 14.7247 3125.8490 14.4475 3133.6389 15.5548 3133.9172 25.8808 3134.7155 19.7157 3135.1305 11.9433 3172.2112 29.5218 3173.0420 27.2591 3174.7524 14.9995 3175.0982 24.4432 > 0.31308 GHz 0.19137 GHz 0.15236 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$