NIST 08031403283D 1 1.00000 -779.10559 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 6.4610 1.7619 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 0.5731 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 2.0035 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 -0.3914 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4295 0.4244 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 -0.1736 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 -1.6514 0.6759 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 1.0164 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 1.1230 -0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 3.1236 -1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 2.3269 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 4.1395 -2.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 1.3556 -0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 -2.5861 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 -1.6967 1.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2105 2.4812 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8248 -0.5707 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -0.9288 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 2.0491 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 2.6793 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 3.1152 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 4.9333 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 4.5298 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 3.7648 -2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 10 1 0 4 7 1 0 5 13 2 0 7 14 2 0 7 15 2 0 8 9 1 0 9 11 1 0 10 12 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 1 16 1 0 5 17 1 0 6 18 1 0 11 19 1 0 11 20 1 0 11 21 1 0 12 22 1 0 12 23 1 0 12 24 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. > 2014-08-03 > 20357-25-9 > B3LYP/6-31G* > 6.2843 debye > -779.105585361 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.0725 3.4401 53.8135 0.8914 58.1988 1.0235 89.2427 1.7538 109.7574 13.2041 138.9982 0.9684 160.0889 2.7860 179.5218 1.7896 206.3650 3.0503 221.6263 2.0323 255.7789 4.8249 269.5356 3.2837 303.0759 1.8744 320.7219 1.7069 365.6317 1.1031 408.2852 2.3313 411.7295 4.3293 472.1302 3.4649 499.5643 0.4883 587.2795 20.4739 620.6669 10.3560 623.8815 16.1869 696.1980 2.8725 719.2474 18.7019 748.2128 25.6890 771.3595 10.1568 797.1938 21.0789 887.9763 33.9522 905.3729 13.2918 928.2489 29.7588 1010.9756 11.3153 1020.4974 1.0877 1060.5618 76.2636 1095.3572 116.7462 1178.6164 9.9873 1179.9108 40.2718 1181.6180 1.5475 1205.2811 28.9037 1222.1781 1.9573 1255.8996 170.9650 1279.4617 9.1223 1334.5075 610.8098 1371.2353 5.1785 1388.9937 267.4035 1428.6843 57.3786 1441.0315 25.6694 1493.4186 32.5160 1506.5598 8.7183 1516.7250 5.8158 1520.9826 7.6385 1530.2829 48.2410 1534.2361 31.1863 1554.8140 131.8942 1604.4449 117.3039 1629.0061 292.6695 1651.4106 27.5078 1778.2542 184.7308 3045.3492 41.7869 3057.7092 59.8609 3078.1206 42.3926 3113.4361 26.7853 3144.4315 33.7369 3172.9358 19.5586 3173.2362 12.4174 3241.8287 4.8735 3259.9744 4.7913 > 0.83166 GHz 0.46097 GHz 0.30349 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$