NIST 08031215093D 1 1.00000 -574.64092 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 6.2102 1.6814 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7561 0.6123 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 1.8934 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -0.2352 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2688 0.4067 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 -0.0195 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 1.0445 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8544 0.5281 -1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 1.4838 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5464 -0.5529 -2.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 1.1125 1.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3547 2.5392 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8746 2.3356 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 2.7236 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 -1.0655 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4986 -0.5738 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -0.6851 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 1.2113 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0759 -0.3600 -3.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8926 -1.5116 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 -0.6256 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2530 1.8661 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 8 1 0 5 9 1 0 8 10 1 0 9 11 1 0 9 12 2 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 1 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 10 19 1 0 10 20 1 0 10 21 1 0 11 22 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 > 3966-32-3 > B3LYP/6-31G* > 2.5745 debye > -574.640918347 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.8392 0.1873 45.7070 1.4766 81.7537 0.6501 105.7130 2.1665 167.1948 0.6775 177.6419 1.6160 232.2650 5.0275 260.3828 2.7871 342.2495 2.8524 388.0101 8.3889 415.8928 0.1286 450.4252 1.4741 497.1868 0.8723 592.0178 22.5103 631.9577 3.1287 641.7524 91.6656 669.5387 52.8275 712.3064 29.2072 742.2261 48.3465 776.3093 17.4797 862.8125 0.1690 868.7407 1.0344 919.5644 0.1174 959.4071 4.8605 972.3840 0.6062 999.1502 0.7779 1016.4300 30.5934 1019.0331 4.9687 1057.1875 2.5499 1111.8647 0.4693 1159.4256 59.2844 1162.2751 383.0356 1190.3905 3.8591 1193.4546 0.1190 1205.9647 6.3781 1214.4124 1.4751 1238.2284 25.0255 1289.2960 5.2348 1331.8450 16.0569 1366.3487 2.5295 1385.5444 18.4085 1415.6262 31.5196 1498.0092 7.2974 1506.4260 3.6352 1515.8119 3.7985 1538.5376 7.5380 1542.6041 5.9494 1646.5859 0.7681 1661.7837 0.5838 1866.5299 247.0552 3003.9415 38.7339 3010.3632 50.0938 3066.8029 44.7853 3148.0919 27.6768 3178.9428 4.0771 3187.0799 1.9742 3196.9827 26.2274 3207.8569 23.7476 3215.9194 7.2720 3684.8469 52.3967 > 1.35550 GHz 0.69418 GHz 0.59928 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$