NIST 08031215113D 1 1.00000 -859.51423 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 -4.9997 -1.0260 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -0.6458 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.0285 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 0.7018 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 1.5286 -0.5306 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3742 0.0015 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0628 0.3122 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5870 0.2482 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2895 0.5692 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7575 0.8864 2.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6376 0.4627 1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3321 -2.0517 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -1.3485 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 1.2616 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7347 0.7071 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6757 -0.9971 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7169 -0.3948 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7651 1.3059 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9610 0.9478 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9244 -0.7445 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0076 0.6888 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 4 2 2 0 2 1 1 0 1 3 2 0 3 5 1 0 4 5 1 0 1 12 1 0 2 13 1 0 4 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 11 21 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 > 4653-11-6 > B3LYP/6-31G* > 1.7338 debye > -859.514225549 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.3039 0.7199 32.2800 0.1167 63.7266 0.5343 88.4930 0.1023 96.8844 0.2803 171.3443 0.6357 244.7694 1.2004 296.3668 1.3385 333.6119 2.6198 462.8620 12.5384 514.0853 22.9602 522.6801 20.1320 571.9169 0.8060 623.6609 2.9182 629.8809 19.9324 676.5661 4.3880 677.5583 93.6551 705.1046 58.8936 747.6260 6.7497 753.3815 8.8721 835.4556 10.6375 856.8782 13.6065 869.9200 0.3592 891.5483 4.7256 907.8487 0.4402 1037.1645 18.0805 1048.0352 5.2472 1072.0641 17.6414 1083.9455 2.0940 1115.2034 0.3247 1154.1324 23.0158 1165.4931 262.2201 1200.3767 3.1159 1264.9979 15.9644 1282.4822 7.1676 1314.4045 2.9969 1338.1592 1.1360 1341.4283 2.4981 1392.3388 34.8577 1409.1484 13.8516 1437.6855 49.4620 1490.1686 11.8972 1507.3791 6.7495 1508.9070 1.5159 1528.0819 6.9854 1606.2297 1.3582 1848.6828 233.7413 3026.6441 24.8013 3043.8123 12.8992 3065.3770 11.3342 3072.3651 19.6723 3073.5372 3.0205 3115.5884 26.3371 3209.1817 9.1650 3226.8035 9.4505 3270.8518 1.4588 3686.0639 44.4124 > 2.85680 GHz 0.33941 GHz 0.32718 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$