NIST 07251415013D 1 1.00000 -504.02446 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 6.3397 1.8026 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 2.8853 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7903 0.6619 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 1.8984 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 4.1257 -1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 5.1706 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6975 6.4515 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5399 7.6535 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7199 8.9417 -2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 -0.3707 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -0.2689 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 0.8699 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1233 2.9561 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8149 2.6214 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8390 0.5815 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 2.7884 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3371 5.3070 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9734 4.9103 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8806 6.2800 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 6.6604 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3594 7.8103 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 7.4294 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 9.7828 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 8.8270 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 9.2130 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2737 -1.2493 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 -1.0689 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 0.9593 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 1 3 1 0 3 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 1 4 2 0 2 13 1 0 2 14 1 0 3 15 1 0 4 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 12 28 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. > 2014-07-25 > 588-67-0 > B3LYP/6-31G* > 1.2152 debye > -504.024455185 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.0929 0.3138 46.8414 1.1046 57.6061 0.0655 75.7408 0.8408 129.6607 2.3070 139.3123 2.8219 158.6070 1.1149 228.9394 0.5692 246.1917 0.0367 252.9397 0.1367 317.6826 0.8300 415.9199 0.2737 436.3971 0.2300 462.9292 4.0469 507.2674 1.7485 619.4092 2.6519 635.6011 0.1568 710.5834 10.9246 751.5015 46.1017 753.8138 1.1247 824.7562 0.6818 833.3967 0.5619 864.4119 0.0854 913.6121 4.6836 918.8793 2.5592 965.9265 0.0442 969.8439 0.1144 995.5996 0.5375 1018.2439 0.4389 1030.1348 17.0988 1039.0957 4.1141 1052.0228 2.0974 1058.8684 8.2538 1076.9298 1.0284 1113.2624 10.8143 1155.7337 58.5468 1166.1879 207.6942 1192.1463 0.1218 1206.1310 2.7887 1210.5086 1.7842 1235.3606 9.6395 1263.5689 0.3616 1276.3444 7.3006 1308.0102 9.5146 1327.3258 0.0546 1340.6544 0.1029 1343.8673 13.6063 1365.2764 2.0833 1400.1714 32.9105 1420.1309 60.9444 1442.0627 1.6457 1466.3762 8.3779 1502.6599 9.6574 1519.9820 0.6712 1526.3118 0.4515 1528.9582 6.0341 1534.5285 13.8085 1541.8068 1.7759 1548.5688 6.1269 1562.4864 1.1373 1646.3538 1.1709 1668.5632 3.6962 2949.5141 27.8701 2965.8852 72.4140 2984.0423 68.8121 2989.4879 40.1671 3026.0152 23.4672 3042.1156 17.5304 3046.6673 51.9212 3051.9666 7.0450 3087.0181 33.2523 3110.1479 68.4010 3114.0871 43.0422 3169.5239 10.5633 3181.9244 0.7712 3192.7061 32.8214 3205.9264 32.0263 3225.2177 6.1753 > 3.28210 GHz 0.29290 GHz 0.27315 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$