NIST 08061217063D 1 1.00000 -555.99367 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 1.4639 -0.2081 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -0.8468 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 0.5356 -1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -0.5415 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.0646 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -3.0373 0.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 0.0136 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 -0.8652 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -2.2738 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -2.2164 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 -1.3697 2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 0.0416 1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -1.0467 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -0.0931 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 1.0216 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 -0.3603 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -0.9052 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -2.8388 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 -2.8137 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -1.7833 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 -3.2302 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.2964 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -1.8621 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 0.6182 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 0.5881 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 7 1 0 0 0 0 5 6 3 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-06 > 52688-11-6 > B3LYP/6-31G* > 2.3328 debye > -555.993667383 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.3990 5.8472 53.6228 2.2295 56.2328 3.9420 99.3017 4.2494 131.2514 2.8949 214.4467 1.8209 237.4295 11.2000 268.7957 0.1519 347.4992 0.1653 365.2524 0.2673 383.3125 2.0139 419.1764 3.0143 477.2612 5.8873 486.9893 0.6037 498.7836 0.8624 587.8409 5.6707 647.7213 2.4301 692.5702 3.2734 791.5221 0.3002 815.4360 0.2950 841.7879 13.5339 874.2812 2.6591 878.4432 2.4368 913.7925 26.4477 950.6685 7.2533 957.7342 11.6032 975.5031 40.4678 990.3217 2.5628 1044.5828 5.8143 1046.8607 9.8249 1055.1621 4.5285 1092.4812 0.2171 1148.8873 0.7046 1158.6991 33.5156 1189.6905 6.6552 1235.8200 46.8475 1277.1437 84.7516 1296.5466 336.9492 1304.3366 32.1401 1314.4384 16.9213 1334.7115 2.3268 1365.7053 2.0615 1375.7567 2.1923 1385.9151 10.1650 1401.5405 0.0302 1408.3345 2.1789 1412.5086 1.2687 1421.8469 1.6476 1472.1376 5.1381 1504.2854 3.2340 1512.2809 2.3674 1519.1970 5.1776 1521.8429 10.0149 1535.8795 2.5697 1828.5606 277.3695 2377.8725 5.7105 3019.3080 27.8047 3037.9832 7.4799 3043.7604 29.1380 3048.3980 18.0784 3051.2555 20.3057 3065.8732 1.1874 3078.6973 51.1528 3085.9906 54.2841 3087.9914 7.1670 3095.8460 36.6461 3100.6439 52.1108 3110.9659 19.4661 3124.0179 0.0819 > 1.32135 GHz 0.66531 GHz 0.54628 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$