NIST 07281410513D 1 1.00000 -1106.59271 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 1 V2000 -11.5983 4.6054 4.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1935 4.4320 4.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 0.9786 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 0.0359 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 1.0776 -1.8224 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 -0.1780 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 -0.6217 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2876 -0.6135 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3288 0.2222 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8126 1.0055 0.9479 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5181 0.1138 -0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7040 3.5708 3.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3089 3.4370 3.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4836 2.8387 2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7148 2.5892 2.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4933 1.8505 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8854 1.9830 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7681 5.3258 5.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0095 5.0038 3.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1097 3.6645 4.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 1.6162 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 -0.1911 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 -1.4102 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6587 -0.6521 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3632 -1.6376 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8031 0.9945 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7092 4.0086 4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5646 2.9204 2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6305 2.4982 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4920 1.4199 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 10 16 1 0 3 4 2 0 4 7 1 0 7 6 2 0 6 5 1 0 3 5 1 0 12 13 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 14 1 0 12 14 2 0 1 18 1 0 1 19 1 0 1 20 1 0 3 21 1 0 4 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 10 26 1 0 13 27 1 0 14 28 1 0 15 29 1 0 17 30 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 > U306904 > B3LYP/6-31G* > 2.6343 debye > -1106.59270762 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.9268 0.0220 29.2054 0.0876 46.3216 0.7253 58.1892 2.6923 62.2810 5.8414 97.6171 1.8527 123.1246 2.8169 181.1743 1.0521 206.4387 4.2711 257.2021 0.1845 262.9380 0.7684 284.6957 1.8481 319.9951 0.8060 376.5257 0.9746 387.3469 1.6472 426.0161 2.1703 429.5300 9.6095 489.3704 2.6811 526.9114 28.7475 533.1436 18.8216 559.2427 15.2975 577.5739 4.6379 617.7635 2.9843 636.3207 22.0975 648.6487 0.2279 651.9717 2.4409 709.4474 45.6418 718.5319 9.6403 721.9613 7.9897 755.9202 2.7096 795.0203 28.0521 822.7708 3.6940 845.1284 37.2539 846.1000 21.1478 860.4873 10.8305 881.7962 0.8843 912.8094 0.3298 937.6264 0.0840 943.7835 2.5740 962.1184 14.9347 965.4889 1.3875 1031.0854 0.1059 1066.7157 4.9237 1081.7069 58.9486 1111.4784 2.1631 1148.6694 11.2849 1151.8080 10.9075 1185.5954 0.7884 1208.1476 25.8578 1216.3237 43.0418 1220.9395 8.5636 1236.5328 17.9725 1278.8083 180.2468 1291.5181 10.0558 1296.5902 238.3178 1332.6211 8.9944 1345.3544 14.0589 1373.8723 17.2704 1403.4808 0.7922 1459.0884 51.6916 1485.4783 11.6767 1500.0410 28.0790 1500.1492 18.3699 1520.2476 5.3960 1535.6893 51.0587 1565.1527 134.7295 1579.0644 534.4604 1596.4701 5.2971 1649.0308 34.3695 1679.1823 12.1351 1780.7926 282.9847 3022.9301 62.9718 3060.9582 9.9774 3080.4077 45.2062 3115.9371 3.3196 3155.0602 29.9438 3173.7647 17.4490 3209.9511 6.5108 3216.8882 7.1354 3223.5088 12.8013 3229.7362 6.1399 3270.0407 3.4620 3271.7830 0.8021 3577.7641 69.3444 > 0.99489 GHz 0.17532 GHz 0.15891 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$