NIST 08031420103D 1 1.00000 -518.88289 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 6.2301 2.1142 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8001 0.9316 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 2.0500 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 3.4312 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 -0.2875 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 -0.3204 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 -1.5546 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 0.8444 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -2.2573 1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -1.8656 0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7869 -1.4166 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5085 -3.0248 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7898 0.9657 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 2.9556 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 3.2815 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 4.0357 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5936 4.0280 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -1.2590 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 0.8160 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 -0.6804 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7293 -0.9705 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0346 -2.2686 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9126 -3.1978 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4714 -3.9293 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5526 -2.8361 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 3 1 0 0 0 0 8 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 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. > 2014-08-03 > 6935-65-5 > B3LYP/6-31G* > 3.6270 debye > -518.882891423 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.8729 0.3476 51.4774 2.4586 78.7385 0.7613 96.6476 0.6517 110.5403 1.5555 154.7467 1.1014 202.0673 0.4183 218.9808 1.5823 254.4262 4.3420 303.3523 2.4230 331.0919 0.1898 366.0348 7.7919 400.9731 9.1839 432.5932 3.8126 474.0265 4.0227 527.4582 0.5471 576.4224 1.5313 652.2089 12.8913 702.1537 2.6463 715.0724 0.7676 751.6940 30.9883 822.0986 15.0780 867.2079 3.8857 915.3332 3.0710 936.4285 2.2110 963.9634 3.8450 984.2465 0.4999 1017.7384 2.4246 1026.4294 3.1078 1075.7034 9.1995 1088.0865 12.2680 1098.9723 102.7897 1134.1305 2.4059 1140.1116 0.9476 1182.4653 9.3643 1203.5019 13.0139 1208.7383 46.4398 1267.1408 7.3476 1298.2228 80.5078 1334.3286 0.1236 1361.6710 1.4332 1427.6610 212.2131 1443.2021 2.3806 1457.4742 6.8834 1465.3726 4.3019 1493.3624 28.4766 1514.6259 4.1363 1517.1604 6.9200 1520.7086 13.6823 1524.2992 9.8976 1534.8978 8.8382 1539.2195 1.6418 1561.2951 28.3151 1642.8446 12.4656 1661.4341 5.9626 1737.0732 255.8418 3020.7490 33.5211 3028.7001 103.3659 3043.0208 28.7987 3067.3519 36.4107 3089.0340 32.7256 3098.6066 19.6469 3124.4856 16.4918 3177.3185 10.4420 3185.0335 17.4057 3189.1312 0.7744 3190.4435 5.5883 3198.0075 20.6535 3222.3809 7.0514 > 1.71159 GHz 0.59515 GHz 0.48690 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$