NIST 08031215053D 1 1.00000 -1679.67335 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 32 0 0 0 0 0 0 0 0999 V2000 69.6248 49.7317 -1.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 68.5215 48.9124 -0.6853 P 0 0 0 0 0 0 0 0 0 0 0 0 69.5324 50.5465 1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 67.1149 49.3126 -1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 68.1403 50.3246 1.0561 S 0 0 0 0 0 0 0 0 0 0 0 0 71.0015 49.2777 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 67.6207 51.8861 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 66.6708 48.4828 -2.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 71.8449 50.2061 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 68.8010 52.6934 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2079 48.7872 -2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 73.5755 49.6226 -0.5448 S 0 0 0 0 0 0 0 0 0 0 0 0 73.3893 48.4076 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 74.7544 47.8294 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0456 48.2462 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3498 49.2826 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 66.9250 51.5731 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 67.0609 52.4438 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 67.2873 48.7090 -3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 66.8148 47.4252 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 71.8964 51.1994 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3825 50.3208 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 68.4698 53.7023 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 69.5721 52.7761 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 69.2437 52.2207 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 64.8449 48.1836 -3.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 64.6000 48.5591 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 65.0728 49.8441 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 72.9401 48.9232 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 72.7082 47.6071 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 74.6482 47.1125 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 75.2090 47.3065 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 75.4437 48.6165 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 4 1 0 2 5 2 0 3 7 1 0 4 8 1 0 6 9 1 0 7 10 1 0 8 11 1 0 9 12 1 0 12 13 1 0 13 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 9 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 13 29 1 0 13 30 1 0 14 31 1 0 14 32 1 0 14 33 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 > 298-03-3 > B3LYP/6-31G* > 4.6245 debye > -1679.67334772 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.8380 1.7126 25.6064 0.1396 33.1836 1.1580 44.3353 1.0680 46.9588 0.9610 51.3068 1.0783 62.7714 0.4988 93.5720 1.0006 95.2293 0.9714 103.3363 5.4472 132.7563 0.8652 183.3334 0.1549 205.1962 8.1676 214.4382 3.3267 215.4255 0.3466 224.3561 0.3508 238.9897 0.8756 248.2183 0.1093 252.2382 3.1853 270.0157 1.3518 293.6954 2.7678 314.3414 9.5747 338.2883 3.8529 400.6645 0.3382 425.0090 6.7797 466.4710 11.8995 485.9916 6.4614 589.6096 3.2165 669.2368 0.9610 736.1765 34.7468 761.9185 28.3039 769.7914 101.1275 786.0572 9.4893 797.0459 4.6893 812.8554 47.4405 828.0069 0.4026 939.4874 223.9216 981.3891 34.2564 992.9516 175.3048 1000.9570 8.1734 1024.0113 205.1798 1033.3350 34.5495 1059.6520 73.1512 1060.6358 158.5067 1063.0122 4.5256 1067.6226 42.4904 1081.9117 5.2316 1103.6383 4.7108 1133.4736 18.3165 1190.1408 5.1316 1249.9847 7.1862 1278.9646 1.2545 1282.3735 0.3926 1295.1969 11.8931 1310.6056 14.3001 1319.2050 0.6570 1322.2938 15.1241 1346.4524 5.5771 1417.2770 17.4404 1420.0648 13.3381 1432.6566 6.5241 1440.8745 1.9544 1446.6721 25.5315 1493.6579 3.1947 1509.3764 7.1846 1514.0994 6.5844 1518.1722 11.1813 1518.5264 3.2498 1523.5864 6.6915 1527.5910 4.5297 1528.7883 2.9670 1534.5027 2.0427 1541.9376 8.7137 1549.3691 3.9706 3038.7663 29.6711 3048.1686 29.9078 3054.7476 29.3827 3061.7167 15.8545 3061.9764 15.0042 3064.0598 20.9303 3070.2529 10.6627 3071.0321 14.0061 3086.5803 18.8037 3105.7488 1.4308 3114.5334 19.7484 3121.7791 24.6905 3129.9812 5.5562 3132.4993 21.9793 3133.0784 31.5583 3133.7869 8.6172 3135.0505 13.8739 3142.0651 27.1426 3166.5729 8.7842 > 0.70509 GHz 0.22877 GHz 0.20320 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$