NIST 07011517093D 1 1.00000 -389.71081 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 2.7083 3.7070 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 4.1314 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 3.1652 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 2.7505 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 1.6074 2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 2.1897 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 3.4753 2.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 1.0084 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 1.7777 1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 4.5979 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 3.2588 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 5.1195 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 4.2597 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 3.0437 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1465 3.6305 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 1.9939 3.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 0.8176 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 1.5185 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.6313 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 2.9976 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 4.1537 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -0.0188 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 0.9200 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 1.8804 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 1.1687 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 1 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 5 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 8 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 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. > 2015-07-01 > 3761-94-2 > B3LYP/6-31G* > 1.3791 debye > -389.710814352 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 84.4400 0.3636 156.9770 0.2809 243.3630 0.2028 263.7396 1.6708 281.1555 0.3047 294.8465 2.3988 314.7194 14.7384 348.6004 94.5328 375.2357 2.6878 422.9539 4.4865 432.9540 7.1483 472.0143 2.8467 511.5794 1.8443 538.8125 4.5657 689.0748 0.3767 794.0745 0.5283 814.8482 2.6218 840.8213 4.9955 871.7289 2.0744 910.0478 11.6520 935.1457 5.1931 963.9149 13.4678 971.6873 1.5403 995.0197 6.8394 1015.1839 0.3274 1071.8319 4.9723 1080.1746 5.9230 1108.8404 28.9863 1113.8363 5.1009 1137.5346 35.8634 1195.9559 12.2930 1230.7063 2.9697 1240.5958 13.3751 1248.6119 7.5123 1284.1591 15.3705 1322.8159 3.5694 1327.6549 1.6484 1371.9825 15.0053 1388.5379 12.0906 1397.1672 3.7730 1401.6830 0.9955 1411.7713 4.0181 1415.5605 3.3675 1422.7027 12.3051 1433.7173 6.5512 1506.7789 1.6183 1514.5594 1.0134 1517.7271 1.5986 1518.7398 5.8815 1523.0432 2.7809 1527.5941 3.6708 1531.8390 4.6074 1539.2889 8.0412 3013.7905 18.1514 3014.5469 26.8414 3019.5266 12.0829 3024.8744 17.4962 3035.3437 22.6946 3037.5667 26.6969 3048.2230 21.0835 3051.6908 47.6162 3057.5728 51.4094 3062.3953 73.1076 3069.2558 37.0449 3076.6126 62.1618 3089.0454 39.9741 3099.1369 42.9831 3125.2700 29.8246 3719.7489 3.3024 > 2.39598 GHz 1.28598 GHz 1.06248 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$