NIST 08031215103D 1 1.00000 -464.71511 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 7.0607 3.4863 -2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1864 3.0791 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9433 4.2768 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 1.8945 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 4.4961 -2.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 0.6352 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 2.0113 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4628 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 0.9136 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -0.3442 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -1.5239 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2224 2.6015 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 3.8531 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2256 2.7516 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 3.9908 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 5.0920 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 4.6574 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 4.7635 -3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 0.5111 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 2.9715 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -1.4274 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 1.0361 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -2.4721 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -1.5643 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -1.4699 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 10 11 1 0 4 6 1 0 6 8 2 0 8 10 1 0 10 9 2 0 9 7 1 0 4 7 2 0 1 12 1 0 1 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 3 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 8 21 1 0 9 22 1 0 11 23 1 0 11 24 1 0 11 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 > 4371-50-0 > B3LYP/6-31G* > 1.5296 debye > -464.715106980 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.6253 0.4366 53.3192 0.2225 79.2951 0.3937 105.3293 4.5871 184.7924 3.1506 211.4156 8.7556 236.0860 0.7767 254.0521 92.3896 278.5063 14.0074 324.5407 7.5042 358.4235 1.1298 380.7662 0.3309 420.2767 0.0093 485.7049 6.7672 548.0951 11.3018 558.9751 4.2501 658.6502 0.2149 733.2158 2.5773 750.1461 6.0428 827.4939 5.0787 837.7532 19.7117 857.1021 0.0586 896.0723 7.5790 941.7396 2.0336 961.7643 0.1190 963.0114 0.4879 1015.8716 5.7763 1030.3658 54.2714 1043.4187 4.5631 1075.3592 30.8548 1078.8156 52.6379 1113.4402 1.8627 1147.6298 4.5633 1170.3081 5.1045 1221.3994 0.7432 1231.4709 0.3361 1241.9461 12.4803 1250.1669 34.1781 1283.2921 2.3455 1324.5727 3.9643 1351.5569 0.0516 1371.0623 4.4469 1394.2080 1.0889 1429.2775 2.3300 1443.1439 0.1665 1460.1414 2.8524 1473.3160 6.4340 1518.5935 5.1976 1522.4463 2.6027 1523.5227 10.8242 1535.2894 6.2874 1549.1072 5.7612 1565.8004 19.3170 1629.7537 0.3436 1675.5939 0.5019 2985.4723 48.6975 3018.1855 44.1514 3039.3690 36.7312 3045.8188 21.8041 3053.5663 34.8402 3095.7639 22.8942 3115.8603 32.1429 3122.5408 17.7691 3143.7880 22.5748 3168.8587 19.7040 3170.3165 9.9215 3186.1165 43.9146 3190.1364 6.6000 3756.9600 14.8073 > 2.90050 GHz 0.51821 GHz 0.50406 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$