NIST 07011511533D 1 1.00000 -350.36092 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 5.3980 1.3499 0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 2.2293 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 1.4822 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.8838 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.4252 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 1.7912 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 1.6826 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6731 1.3887 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 2.8517 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 2.9069 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 0.8331 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 0.8180 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 0.7724 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 -0.1152 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 3.0801 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 3.0892 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 2.8385 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 1.0373 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 1.0463 3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 2.3820 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4954 2.0730 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9412 0.3520 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 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 > 3739-64-8 > B3LYP/6-31G* > 1.3722 debye > -350.360920705 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.4368 0.0635 58.8601 0.4651 86.7333 0.2135 108.9628 0.1985 131.1764 0.0882 177.8243 1.2252 247.8169 0.0208 277.1713 1.0594 340.0471 6.7579 402.1115 1.8055 467.5877 5.6749 480.6657 4.8798 651.4864 4.9655 748.4963 3.1311 810.6684 0.0483 905.9449 9.7082 922.4125 1.0208 947.7853 39.9836 954.5557 9.4429 964.0274 4.5188 996.0139 3.9835 1022.5028 9.0988 1031.5677 19.3504 1066.8926 2.0447 1119.3955 174.4673 1140.1793 9.8713 1182.5883 43.1666 1217.3217 11.2846 1277.4434 15.4186 1306.9659 2.9186 1313.9039 9.0332 1329.4598 0.1982 1343.4093 0.1378 1355.7731 0.2812 1393.0153 33.6579 1410.5312 9.6300 1437.1579 12.0828 1443.0715 7.7847 1479.4247 8.2430 1511.6203 2.6393 1519.1938 0.3882 1524.9574 2.5549 1529.4059 6.0535 1534.4912 1.4431 1544.8626 2.6299 1732.4116 0.9349 2990.8477 45.2099 3002.4163 29.1256 3023.7409 15.7339 3033.4113 37.3748 3043.7389 37.1192 3049.8270 11.0729 3068.8719 12.6514 3087.5850 41.3700 3089.7742 48.0605 3109.3535 72.7197 3113.2519 43.0990 3150.8657 25.8309 3159.9705 3.6994 3235.3808 19.4016 > 7.22680 GHz 0.62897 GHz 0.62609 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$