NIST 08031215063D 1 1.00000 -936.84995 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 6.2809 1.8552 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 0.6617 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 2.0393 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 1.0461 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 -0.1464 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 1.2384 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 -0.3468 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 0.4206 -0.1023 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8730 1.0358 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 1.3233 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7864 -1.0297 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3419 0.2258 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7309 0.6612 3.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 2.6155 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 2.9669 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -0.9301 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 0.7655 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 2.2995 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 0.7890 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 -1.2767 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7263 2.1064 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4610 -0.8288 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5730 1.7326 4.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1544 0.1105 4.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 0.4360 4.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 4 6 1 0 8 9 1 0 8 10 2 0 8 11 2 0 9 12 2 0 12 13 1 0 1 2 1 0 2 7 2 0 7 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 14 1 0 3 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 9 21 1 0 12 22 1 0 13 23 1 0 13 24 1 0 13 25 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 > 32228-15-2 > B3LYP/6-31G* > 5.5376 debye > -936.849945525 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.1757 0.6601 32.2655 0.1869 45.2368 1.0979 92.5489 0.7368 136.5941 0.1230 157.8465 1.2147 181.3353 0.0253 208.7485 0.8255 228.4540 5.5575 274.2971 1.3601 308.8720 0.5039 338.2968 0.6482 349.7083 3.6723 362.1596 0.8398 416.3345 0.0104 443.2423 1.8648 487.7337 0.6455 527.1075 53.4277 572.3937 79.0797 648.0614 2.0390 657.3359 111.1630 713.7926 1.7719 780.2314 22.0455 791.8052 78.2337 821.9496 47.0420 833.1848 11.5398 858.7385 0.1177 966.3390 2.3972 974.9038 0.0699 977.5321 0.1234 991.3692 28.0667 1020.8419 0.3494 1034.7038 7.3444 1075.2392 16.1869 1084.6528 72.6639 1086.0905 1.0444 1120.6977 4.2555 1133.0015 151.6041 1146.4953 7.3731 1216.0478 3.5279 1238.3739 2.8124 1261.0678 6.3396 1301.1954 125.3883 1337.0860 7.5559 1341.2834 2.0914 1354.7326 0.6948 1438.0301 1.5074 1442.9428 0.2103 1445.3228 9.0036 1506.7264 7.8743 1512.2296 18.4887 1517.1779 6.2344 1520.0031 12.7186 1542.0093 5.3214 1629.9268 0.4263 1656.5468 20.6888 1714.5072 36.8472 3042.9817 20.0862 3045.6598 23.2938 3093.8373 12.5006 3103.6590 17.3753 3130.3934 14.0280 3133.5162 14.4112 3182.1199 0.8244 3187.2658 15.5562 3188.5133 13.7132 3206.2217 2.0894 3224.6363 1.9020 3225.7627 1.9219 > 1.32259 GHz 0.38475 GHz 0.35382 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$