NIST 08031215063D 1 1.00000 -852.49671 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 6.1617 1.9305 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 0.7567 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 1.9313 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 3.0725 -1.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 -0.4097 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 0.7698 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 -2.7008 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -1.4853 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -0.4082 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 4.3170 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7446 5.3195 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 4.7083 -1.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 6.3059 -0.6172 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9588 4.7370 -1.3121 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 5.8594 -2.7401 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8911 0.7453 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 2.8351 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9609 2.9452 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -1.3017 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 0.7555 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -3.4138 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 -3.0809 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 -2.5847 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 12 2 0 11 13 1 0 11 14 1 0 11 15 1 0 1 2 1 0 2 5 2 0 5 9 1 0 9 6 2 0 6 3 1 0 1 3 2 0 2 16 1 0 3 17 1 0 4 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 7 23 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 > 332-34-3 > B3LYP/6-31G* > 5.1490 debye > -852.496712526 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.4339 0.3553 43.5906 0.2899 48.5620 0.2179 97.9884 4.0759 98.2645 2.4929 171.5634 0.0150 207.1282 4.5116 222.6681 1.9068 242.3848 0.9786 277.5692 5.4581 306.0922 7.9969 355.2762 0.5681 398.5972 0.9141 425.7528 0.0535 426.8665 1.3502 453.9519 6.9107 504.9590 11.1461 538.4518 4.4623 543.7808 25.1754 581.4216 7.5176 619.3636 73.0159 649.3400 1.0010 717.2591 0.4231 719.2869 15.4788 751.7635 2.6501 777.1136 13.8856 813.0882 20.5497 857.4028 44.0788 862.8835 5.9761 910.4142 37.4079 918.7992 0.1445 979.7230 0.3565 1030.3808 0.3095 1079.1601 60.2908 1147.8885 105.0001 1164.5396 100.9080 1185.1821 0.7704 1200.9838 233.6342 1213.6669 9.7684 1217.1727 6.2992 1234.3589 256.0604 1276.6521 302.3741 1309.3918 38.0669 1318.9587 221.8176 1349.3274 39.8246 1372.9206 28.6701 1469.1466 8.0439 1499.4658 23.5476 1520.4349 5.8876 1533.5402 65.9970 1565.0084 177.9574 1590.7467 162.0937 1649.4679 102.0757 1678.7390 14.2906 1808.0274 353.0407 3024.4792 60.6552 3083.2058 44.3568 3160.2527 26.1111 3174.8513 15.4147 3217.2329 4.4780 3229.8557 9.8097 3270.5432 3.2172 3613.8685 45.4635 > 2.05147 GHz 0.22379 GHz 0.20957 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$