NIST 06301516483D 1 1.00000 -535.58056 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 4.3515 2.3862 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 1.6241 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 1.2118 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 2.7649 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 0.5350 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6030 1.5763 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 0.0599 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 0.4137 3.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 1.9045 2.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4524 0.4651 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 1.7797 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 3.3053 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 0.7265 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 2.2394 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 0.5309 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 2.0881 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 3.2752 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 3.4732 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 0.2257 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 1.0962 2.6583 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 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 19 1 0 0 0 0 9 20 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. > 2015-06-30 > 124-04-9 > B3LYP/6-31G* > 4.2535 debye > -535.580555176 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.1560 6.7409 37.7437 1.6636 49.8396 0.5151 97.2084 2.2750 110.9445 3.0783 143.4657 6.6563 252.4835 3.8008 288.7975 1.2077 306.3556 6.4554 459.4712 20.6398 468.6500 72.8898 518.3718 27.5040 539.2644 20.2035 579.0099 10.3202 620.1443 14.1544 647.3799 3.4708 686.1223 102.8851 748.0217 16.6403 819.2713 3.2771 877.2875 10.0788 892.6418 12.2174 908.3447 6.0819 1032.1798 0.3072 1076.6964 0.5928 1082.4459 14.7822 1106.1055 35.1657 1151.6198 92.4109 1161.8281 89.1731 1205.4959 144.1849 1241.0070 5.2451 1290.6375 182.0387 1313.8522 10.5018 1329.7349 202.7145 1338.0467 24.1418 1351.4581 8.4264 1400.6419 55.6765 1431.3545 4.9276 1434.2516 55.1978 1487.8660 17.5048 1495.1954 6.2869 1511.4021 3.5550 1528.5394 6.4685 1843.3301 238.3586 1881.6595 201.8267 3017.3237 15.1861 3041.0828 24.7130 3050.7864 11.2633 3053.2478 14.0977 3067.1685 15.6971 3081.3290 5.5978 3094.8968 19.1682 3120.0406 27.5930 3684.5783 46.3126 3728.4918 28.1138 > 3.24735 GHz 0.45989 GHz 0.44527 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$