NIST 07011521353D 1 1.00000 -429.01304 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 5.1840 2.3327 3.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 3.3358 2.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 1.3400 2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 2.6314 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.2015 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 3.4576 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 1.0972 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 5.0523 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 4.9018 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 4.7244 2.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 1.7829 4.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 2.8567 4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 3.8621 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 4.1013 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 0.3882 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 1.7209 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 2.5365 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 0.9114 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 0.4739 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 3.4955 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 2.9179 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 1.8396 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 0.1184 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 4.3991 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 6.0909 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 5.3881 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 5.4803 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 4.7868 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 1 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 2 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 4 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 5 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 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 > 1124-63-6 > B3LYP/6-31G* > 1.7908 debye > -429.013042651 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.6396 0.6032 72.2523 0.1325 102.4983 6.4698 129.4409 1.2971 184.1830 0.8094 213.8606 4.7223 262.4794 98.5848 277.7362 4.2658 323.6947 6.3045 376.7810 6.3382 397.5076 0.0547 444.9144 1.7374 494.0906 3.8550 521.1166 0.3315 570.8407 1.6453 743.4647 1.3039 780.6028 1.7556 819.9955 0.1932 844.8586 2.3324 858.3663 0.2167 886.8067 0.5132 913.0712 2.1950 933.1394 13.5951 959.0388 1.3959 978.6103 2.4534 1026.2818 6.4732 1039.8855 0.9291 1064.6844 4.9145 1067.8744 15.0539 1092.9796 3.1843 1103.4401 32.3944 1119.6836 9.7148 1157.8463 2.0455 1173.8472 0.9676 1189.5616 5.3212 1231.4636 8.4432 1240.3963 7.4186 1273.7115 9.8549 1289.8888 2.2690 1310.0684 3.3120 1315.8908 2.7420 1321.8597 30.1374 1355.7034 0.2569 1361.2260 0.5745 1370.2202 3.8809 1385.7659 0.7276 1392.7069 3.7020 1401.6935 1.9630 1406.9863 2.6077 1415.2982 0.8930 1420.8128 1.8256 1475.2028 2.7329 1504.8089 5.0042 1514.3297 2.6108 1516.9736 1.1210 1521.6285 1.2386 1526.3031 0.8655 1535.1788 6.8129 1545.8511 1.0831 1551.3348 3.2286 2978.0800 70.3838 3003.6904 25.5963 3007.1582 70.7171 3008.8049 9.2679 3026.4467 27.3825 3029.5735 13.0101 3032.6393 37.2010 3035.0213 14.0327 3041.1144 57.0404 3045.7434 44.0672 3060.8345 21.4253 3063.1255 63.1804 3073.5358 30.1483 3074.3977 45.8263 3086.3020 42.0214 3087.8046 119.6530 3102.2852 33.4701 3751.6700 12.0362 > 2.52927 GHz 0.70504 GHz 0.62944 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$