NIST 07021516243D 1 1.00000 -539.94169 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 1 0 0 0 0 0999 V2000 2.4069 -0.2795 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -1.3310 0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -1.1474 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 0.0227 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 1.0815 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 1.2987 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 2.2653 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 3.1830 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 2.2253 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 -0.4888 1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 2.8787 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 0.0932 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 -2.1061 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 1.1668 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.8513 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 2.8014 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 1.7024 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 3.7701 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 3.8947 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 1.7816 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 2.1399 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 3.6786 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 3.3200 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 0.5653 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 -0.9008 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 0.6954 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 2 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 13 1 0 0 0 0 4 3 2 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 6 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 6 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 7 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 8 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 1 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 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. > 2015-07-02 > R225691 > B3LYP/6-31G* > 4.0816 debye > -539.941686765 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.4179 0.9408 74.5369 0.3472 158.4482 1.2537 194.3693 0.2761 210.0065 2.4230 220.6212 0.0307 265.0580 0.2226 266.5103 1.6551 314.3255 1.3955 350.2655 1.8047 415.9322 0.7873 429.6985 5.0687 453.1114 2.2030 503.9336 5.9526 539.9700 1.0235 559.7850 2.7733 623.5069 2.8844 637.5701 3.2139 777.0075 1.1766 790.2156 0.9776 865.7764 8.9715 866.4538 1.9894 891.5124 1.8186 901.8702 17.4647 940.6914 3.1250 985.0935 2.3377 991.5246 2.1863 1017.3318 3.6158 1024.3593 11.5810 1064.8840 10.7224 1073.6310 9.7621 1091.3715 8.9227 1136.4606 32.5546 1159.6777 39.7989 1164.8003 29.4252 1188.7746 271.4961 1200.5618 0.2998 1228.0784 8.3219 1235.3103 47.2724 1268.2607 10.0643 1309.8799 1.4143 1326.9060 0.6838 1337.5184 0.8356 1356.1200 5.3922 1373.8901 1.0575 1387.8041 41.1280 1398.4172 15.3348 1415.2192 2.7679 1435.7054 3.6506 1448.1191 1.9433 1507.7290 8.7419 1518.3960 1.7637 1524.4055 5.5785 1524.8984 4.4384 1530.1772 0.8143 1536.4873 7.4288 1757.6500 36.0783 1843.6374 304.7929 3003.4160 17.6509 3029.4815 16.6608 3031.6690 36.7708 3038.9960 27.1922 3041.0924 8.5933 3047.0409 19.9176 3059.0904 26.5895 3077.9394 24.5943 3097.7373 12.4983 3104.3163 41.1299 3107.2804 61.1058 3120.8048 24.2617 3130.3904 15.6446 3231.7858 16.5396 > 1.33147 GHz 0.87893 GHz 0.57499 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$