NIST 06191409453D 1 1.00000 -327.14326 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 39.9050 34.6053 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1321 33.8466 0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 39.4988 35.5124 1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7118 32.7975 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7001 34.1409 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4408 31.3799 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3785 35.1917 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9723 34.3065 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 39.3291 32.9083 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 40.7925 32.9717 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1719 33.2040 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 37.3784 34.4970 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 39.8828 30.6388 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 39.8736 31.2404 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 38.3670 31.1738 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 36.2972 35.3648 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8674 36.1390 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 37.7150 34.8745 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 2 5 1 0 4 6 1 0 5 7 1 0 1 8 1 0 4 9 1 0 4 10 1 0 5 11 1 0 5 12 1 0 6 13 1 0 6 14 1 0 6 15 1 0 7 16 1 0 7 17 1 0 7 18 1 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. > 2014-06-19 > 617-84-5 > B3LYP/6-31G* > 3.8811 debye > -327.143259796 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.6489 1.0947 72.5448 1.2709 131.7472 0.4253 222.2462 0.1709 236.3049 2.7480 271.7051 5.1109 329.3334 9.9993 345.8416 2.7264 418.2126 2.3282 503.1010 13.8925 644.2127 5.1181 776.1616 0.9726 795.3791 2.2276 832.7513 17.0108 954.4833 3.8246 1006.3008 0.6425 1021.3292 0.9633 1096.7607 10.0853 1112.7116 0.7575 1132.8585 31.2188 1135.1767 47.9814 1256.1443 28.4830 1299.2505 50.4145 1349.3471 18.2843 1398.2843 16.5326 1418.0348 9.9752 1435.6387 1.4698 1440.1414 24.7841 1445.5133 37.9293 1472.0058 56.5347 1504.2798 8.3239 1518.0636 1.6886 1522.2203 0.7704 1524.4684 8.8299 1533.2932 2.1082 1535.5758 7.3729 1793.5809 376.3964 2954.7568 97.6870 3045.0141 25.9538 3053.1185 25.0758 3054.4686 17.7927 3071.6593 27.3463 3089.7729 12.1640 3112.3284 17.9493 3123.5937 39.8801 3131.4320 31.2117 3132.3280 17.8156 3145.5530 24.7732 > 3.14090 GHz 2.05573 GHz 1.41896 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$