NIST 07251403293D 1 1.00000 -521.04422 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 -0.4170 2.4009 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 1.1950 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 0.0349 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 0.1226 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 1.3230 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 2.4704 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -1.3218 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -1.6893 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -1.2833 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 -1.2199 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -2.4670 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -2.1405 -2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -1.9980 2.6996 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 3.2869 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 1.1795 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -0.7551 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 1.3631 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 3.4085 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.4450 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -2.1864 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 -2.1503 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -0.3985 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -1.0781 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -3.3394 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -2.7687 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -3.0232 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -1.3235 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -1.8596 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 13 3 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 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. > 2014-07-25 > 5336-57-2 > B3LYP/6-31G* > 4.0658 debye > -521.044218164 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.5565 0.2963 90.7438 1.1859 111.9767 1.7010 135.2575 2.3100 153.7645 1.9849 161.8959 1.3128 206.2776 0.3376 226.1303 0.2068 263.7870 1.1393 282.3363 0.7527 292.9372 0.6469 334.2801 0.1328 410.1077 1.5126 416.9971 0.1964 438.6754 0.3435 474.8204 0.5476 524.0953 2.5605 562.2323 0.5123 595.1313 4.1631 635.1536 0.0145 693.7165 1.5199 714.6040 27.8433 767.3663 19.5726 788.8331 1.1563 792.7078 10.6636 857.9196 0.0524 903.6696 8.0894 926.9753 2.8836 941.5558 3.7011 970.2892 0.0655 987.4638 1.5115 997.4733 0.1659 1018.8596 1.5467 1035.7285 0.9742 1058.6480 0.3907 1063.1907 2.1589 1096.9316 4.8705 1116.1196 1.3322 1138.4594 2.0817 1160.9039 1.7008 1175.6532 2.4825 1195.9585 0.0185 1226.3800 0.6098 1233.2235 2.2663 1323.3097 0.7387 1346.1035 1.5709 1362.4628 4.0917 1372.0951 1.3886 1381.0590 1.4424 1413.4919 3.6399 1442.4132 3.7406 1450.3150 6.7634 1494.5949 5.6479 1517.7447 4.3349 1524.8935 3.4785 1528.4048 1.7960 1534.8305 11.4261 1542.2139 1.7798 1547.7322 7.0289 1549.6227 6.9698 1642.8983 1.4099 1662.8958 2.9968 2347.6792 11.2065 3054.9902 15.9986 3060.8399 24.3086 3062.2922 12.9008 3068.5735 25.5097 3090.9991 8.0835 3093.4036 17.7939 3122.5459 39.9537 3130.6163 24.7653 3140.5378 33.3269 3161.7864 21.0313 3183.9480 2.0812 3190.6515 3.0343 3200.3962 25.2280 3211.6038 24.7873 3232.6316 9.9210 > 1.05820 GHz 0.62930 GHz 0.56396 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$