NIST 06251413143D 1 1.00000 -858.63438 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 0999 V2000 6.1396 1.5939 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 0.5326 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 1.6479 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 -0.4758 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2171 0.5750 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 0.6425 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -0.4118 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 0.6370 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 2.9607 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 2.6223 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 3.2373 -0.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0311 -0.4642 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 1.7424 -0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -0.2092 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 3.6304 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 1.2815 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 3.2956 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 1.9574 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 0.9424 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6709 2.3605 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 2.4688 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7738 -1.3030 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3213 -1.1843 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0523 -0.2213 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9694 -0.5015 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 -1.4414 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 4.6674 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 0.5038 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 4.0587 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -0.0910 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 12 1 0 6 8 1 0 8 13 1 0 8 14 2 0 9 10 1 0 9 11 3 0 13 18 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 10 15 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 16 1 0 10 16 2 0 1 20 1 0 3 21 1 0 4 22 1 0 7 23 1 0 12 24 1 0 12 25 1 0 12 26 1 0 15 27 1 0 16 28 1 0 17 29 1 0 19 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. > 2014-06-25 > U307637 > B3LYP/6-31G* > 8.0484 debye > -858.634383102 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.0520 0.0286 24.1807 0.0707 45.3973 1.5952 74.0394 2.9704 86.7479 0.2534 109.3920 2.6906 133.7981 2.8334 151.2536 8.7974 185.2645 2.4438 206.2901 5.6795 236.9614 0.2455 279.9060 1.7351 309.2067 0.6460 326.1336 1.8586 361.3100 1.9152 403.3743 1.7656 418.1619 0.0571 427.1631 0.0220 477.0473 4.4615 487.5889 6.5184 520.3095 2.0774 528.6783 1.1320 558.8152 0.8648 568.9460 17.8325 618.8124 32.4634 646.4198 8.2625 658.1278 4.5938 695.6424 11.8740 719.2743 1.0023 736.0933 3.7579 761.9666 23.2311 804.5195 6.5917 832.2056 1.4436 836.6440 7.3862 839.0382 8.4167 858.5475 14.2602 860.4280 30.7235 880.6760 29.2331 965.8609 0.0547 967.7564 0.3745 974.6172 0.1672 980.4927 0.2197 1026.4821 34.6204 1038.0621 3.9335 1069.4041 187.3558 1087.6896 286.2578 1143.1195 6.0383 1147.6052 7.3162 1182.8418 0.7737 1197.9594 632.5019 1203.1240 4.3150 1217.3832 13.0482 1227.8182 15.2931 1255.4546 800.3971 1288.5243 478.1417 1314.7375 151.3298 1339.6290 7.7113 1341.6273 3.1499 1345.5113 23.5226 1373.3928 80.5686 1457.4218 7.9932 1469.3504 2.2691 1499.0778 11.0187 1522.1875 6.5421 1532.5624 46.4412 1551.4504 95.5782 1563.9424 64.4178 1623.1967 4.0696 1624.5825 4.6371 1661.5947 191.1344 1667.5167 160.2315 1810.3135 242.7689 2346.5761 50.2094 3036.3438 58.0364 3099.9923 35.8684 3166.8644 22.9271 3215.2855 4.1577 3217.0935 5.8563 3219.5064 3.0376 3220.0455 0.7835 3229.3877 2.7884 3234.3700 10.6480 3239.7227 2.3673 3270.8159 0.4006 > 1.93637 GHz 0.12129 GHz 0.11552 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$