NIST 07011502203D 1 1.00000 -613.96853 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 5.1626 3.3289 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9981 2.3891 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 1.2601 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5018 2.5621 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 3.1646 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 2.0302 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.0767 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 1.7628 0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1797 1.8588 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6841 2.0209 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2536 1.3808 2.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3366 2.6347 0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 2.6974 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 4.2196 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 0.5133 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 3.6258 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 2.1685 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 3.9229 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 0.2058 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7963 2.2409 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9525 0.7850 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2136 1.5373 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 2.2926 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 2.8128 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 3.6811 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 3 15 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 1 1 0 0 0 0 5 18 1 0 0 0 0 6 5 2 0 0 0 0 6 8 1 0 0 0 0 7 6 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 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 > 1929-29-9 > B3LYP/6-31G* > 2.0912 debye > -613.968529892 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.0100 1.1017 35.6387 0.1790 51.3603 0.4099 80.0867 0.3217 97.9047 3.7780 171.1121 1.9679 196.4563 3.0140 232.3288 0.7248 260.7961 0.2254 338.9977 0.6019 355.1560 0.1921 426.4357 0.0778 448.2657 1.9767 466.5578 15.1983 522.8854 18.3471 537.8779 32.7420 556.5967 11.4075 629.0842 25.2050 654.4035 0.3048 676.9226 95.0505 728.8464 1.8306 765.1905 10.4777 791.6127 11.3886 826.5197 10.7199 843.2101 24.4958 849.9184 4.7672 905.5118 14.9948 943.5912 0.3956 960.3278 0.1178 1028.5645 0.9880 1034.4400 0.7687 1056.4751 23.2044 1080.9864 55.6209 1142.9102 4.9324 1163.6778 294.2807 1186.0009 0.6814 1186.9811 5.0673 1211.9220 15.3768 1218.7097 8.6957 1237.5544 0.0855 1296.2208 131.2618 1298.8175 133.6752 1317.1855 16.0010 1349.5390 18.9679 1365.1550 29.9808 1373.6919 17.4424 1430.2894 75.2726 1469.5470 0.5620 1488.5313 9.8655 1500.1075 17.9107 1518.3761 6.4667 1521.2609 5.3534 1535.8430 43.9680 1567.7311 108.4079 1634.1796 10.9220 1676.5221 48.9991 1845.1385 261.0487 3023.8319 57.3551 3054.7691 4.6943 3067.1822 24.6266 3081.7012 45.6231 3083.8436 0.4885 3109.6399 17.1061 3156.1866 28.8184 3174.7579 17.2026 3175.8354 16.7383 3213.7306 8.2154 3224.3601 12.4291 3684.0457 41.5532 > 2.78018 GHz 0.26994 GHz 0.26550 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$