NIST 07281416433D 1 1.00000 -655.47272 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 -0.4495 -0.2191 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 0.1777 1.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -1.0587 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.1610 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 1.0343 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 1.3855 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 0.2571 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 0.9491 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -1.4260 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.4847 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 0.3502 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 1.2025 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 0.5142 2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -0.1995 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -1.0331 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2614 1.3643 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 1.9923 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -0.0079 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 1.2078 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -1.4841 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -2.4293 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.5109 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.0232 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 2.2699 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 1.0072 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 0.0208 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 1.5775 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 0.1267 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -0.5905 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -2.0389 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -1.1246 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 14 15 1 0 4 14 2 0 14 7 1 0 7 5 2 0 5 6 1 0 6 8 2 0 4 8 1 0 5 16 1 0 6 17 1 0 7 18 1 0 8 19 1 0 9 20 1 0 9 21 1 0 10 22 1 0 12 23 1 0 12 24 1 0 12 25 1 0 13 26 1 0 13 27 1 0 13 28 1 0 15 29 1 0 15 30 1 0 15 31 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. > 2014-07-28 > U292511 > B3LYP/6-31G* > 1.4549 debye > -655.472717944 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.3939 0.0780 33.9399 1.1479 54.4774 0.5759 64.5866 1.0321 128.0076 0.5467 138.5565 0.5847 156.5788 0.4456 165.7473 0.3816 206.3292 1.7391 219.5011 0.1747 247.3366 0.2301 276.7726 3.9727 310.2277 0.8676 345.8409 2.9111 385.5222 9.6382 388.6271 2.6709 435.2216 10.7905 450.6294 2.7709 489.7860 0.3620 504.7438 2.7109 523.2819 6.8424 550.3932 3.3590 569.2529 1.6127 674.6544 2.8665 704.0558 5.8708 752.9424 45.4914 774.2989 2.3480 800.9811 3.9240 808.6073 2.7615 849.8260 2.9781 869.3952 8.1587 893.8152 0.1016 953.0847 100.5722 975.3568 0.7227 979.1001 0.6920 1001.5205 0.5397 1001.8769 11.2824 1024.5551 2.7362 1027.7075 1.3238 1073.4634 13.7546 1076.9149 3.7848 1083.9680 38.8224 1115.0679 86.9964 1120.8419 6.5714 1152.7212 5.0185 1159.4947 103.3682 1199.1019 1.5903 1227.0452 4.8425 1240.7230 9.5349 1283.2927 335.2781 1311.3801 13.6152 1324.2018 132.8679 1349.8511 12.1221 1386.9751 24.1590 1419.9208 9.2063 1439.6886 7.6940 1447.0743 0.4703 1450.6508 4.5673 1488.5018 30.0983 1501.6480 0.5697 1507.5511 6.6233 1512.3785 5.4521 1516.6688 31.7179 1520.3202 25.2431 1521.9128 5.1235 1534.3948 5.8914 1541.8499 4.5993 1627.8221 0.4357 1661.6414 22.8771 1747.3162 11.7362 1776.2639 207.3221 3029.0379 17.8260 3036.3885 51.9863 3063.9259 21.5441 3075.9017 13.9832 3083.5980 30.5216 3089.9967 34.3767 3125.6880 19.1164 3129.4836 14.2724 3133.9275 23.6670 3148.6577 16.6065 3165.6983 4.7365 3176.5720 13.2140 3180.2768 5.1472 3193.7465 20.9403 3207.2446 26.8789 3231.6111 5.1605 > 1.27086 GHz 0.29210 GHz 0.26544 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$