NIST 07021520133D 1 1.00000 -664.09482 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 6.0624 1.1958 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 2.1973 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 2.1596 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 1.1148 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 0.1095 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2180 0.1564 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -0.8770 -2.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -2.1616 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 -3.0162 -2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 -2.2969 -0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -3.6245 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -3.6782 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 -3.4137 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -5.0397 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 1.0730 -3.1829 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 1.2256 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 3.0136 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 2.9393 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9524 -0.6269 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 -4.3413 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -3.8158 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -2.8933 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -3.4584 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -2.4242 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 -4.1603 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -5.0927 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -5.2180 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 -5.8601 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 2 2 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 3 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 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. > 2015-07-02 > R235039 > B3LYP/GENECP > 4.3608 debye > -664.094824017 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.7473 0.3749 25.0001 0.2801 50.6572 0.3286 59.5773 1.5279 65.6277 0.0198 92.6267 0.2309 128.8447 0.3201 175.8726 0.7885 220.2693 0.0664 232.4681 0.1453 241.3100 0.5025 254.7481 0.9626 259.6398 1.6748 319.2362 8.5305 357.7242 4.6229 406.8215 6.3955 425.4407 0.6898 441.3576 1.7346 453.5607 4.4996 481.6104 2.0785 543.4567 3.9269 643.1578 6.6876 665.5514 14.9531 672.6185 3.7522 735.4033 4.4660 752.1334 23.5801 779.6982 38.9833 827.4585 2.3024 833.0759 5.3765 873.2001 0.8532 931.7098 7.6693 941.0455 5.5352 950.0925 4.9959 953.9615 8.6549 979.8064 14.8966 983.4003 20.5146 987.9628 0.1169 1027.8118 70.7241 1066.4185 37.1943 1082.6745 40.9722 1148.3269 8.1201 1155.0006 0.2062 1194.0053 0.5285 1210.5561 24.8566 1211.3304 32.6267 1251.9436 922.3227 1263.1737 62.7260 1297.1012 19.7854 1318.2699 24.5258 1337.6630 1.9215 1348.2619 4.5136 1399.6533 11.1365 1429.6885 17.1325 1433.3321 9.0577 1456.1714 3.0135 1482.5920 15.7393 1513.9164 2.4977 1515.0042 91.9973 1521.7724 0.7777 1527.9474 6.2246 1536.4457 6.1637 1543.8627 13.7058 1632.0016 5.2241 1639.9182 19.1062 1869.8224 463.6254 3033.9163 11.5670 3042.8471 25.3240 3051.0799 17.6996 3083.0649 32.7441 3105.4491 26.7015 3114.6914 15.2630 3121.1915 42.1844 3128.3658 22.3457 3146.2536 13.4917 3196.5286 1.2774 3209.1106 11.7304 3220.1552 7.8665 3226.4490 7.9551 > 0.48776 GHz 0.27439 GHz 0.21560 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$