NIST 07021513073D 1 1.00000 -651.42919 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 32 0 0 0 0 0 0 0 0999 V2000 0.3263 0.9442 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -0.3805 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -0.5189 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 2.1654 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 0.9784 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -0.3823 -1.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.8174 0.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 3.3877 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 2.2178 2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 2.1865 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -0.2791 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 -0.9055 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 3.3657 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 4.5972 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 3.4101 2.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 4.6116 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -0.5418 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -1.1923 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 0.0511 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 0.2862 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 1.3114 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 2.1710 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 0.7695 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -0.8263 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -1.9625 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -0.3960 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 4.2988 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 5.5164 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 3.4280 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 5.5440 2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 4 9 2 0 0 0 0 5 1 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 3 2 0 0 0 0 8 13 1 0 0 0 0 8 4 1 0 0 0 0 9 21 1 0 0 0 0 10 5 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 6 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 7 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 10 2 0 0 0 0 13 27 1 0 0 0 0 14 8 2 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 9 1 0 0 0 0 15 29 1 0 0 0 0 16 14 1 0 0 0 0 16 30 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 > 835-31-4 > B3LYP/6-31G* > 2.4920 debye > -651.429185292 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.3587 1.1170 53.8389 0.8078 60.9509 2.8688 133.3713 0.7263 175.3711 1.5662 183.9904 0.0920 214.8071 5.1646 247.5873 5.0423 296.8351 2.5511 345.8012 4.3255 424.4584 3.6242 437.8933 1.5960 482.4413 0.3470 499.7824 4.3433 522.3348 1.1417 546.8378 5.3901 573.2806 36.9366 583.3510 64.6402 637.4576 0.5019 644.5447 10.6963 725.5903 1.1129 736.1331 7.4753 755.1099 5.6572 762.5483 18.3359 801.1590 32.6023 807.1103 30.1934 824.2104 22.6219 870.8565 0.5162 881.7071 0.2817 891.8397 0.4057 919.5665 0.0834 928.7181 3.4892 942.1800 5.4575 963.2631 2.2152 977.8121 2.0700 996.5660 9.1841 998.0628 1.3514 1020.2689 21.9104 1045.8951 4.2134 1060.4512 7.2445 1071.8941 3.1282 1107.1011 2.6399 1120.6970 4.8330 1178.5738 0.3338 1192.7578 2.1263 1198.0760 2.0172 1208.1297 4.4497 1211.9099 8.9287 1247.5798 3.7274 1257.8073 2.8090 1268.1308 2.6424 1283.4756 8.5827 1302.6152 4.6876 1329.1731 33.3068 1338.9074 9.9156 1365.5417 22.9188 1399.4123 2.3557 1412.8150 0.8381 1441.7362 8.4093 1480.4116 92.0866 1489.9607 10.3505 1506.2423 4.2223 1510.2164 0.1805 1526.5410 0.8025 1553.0683 2.0779 1566.4415 8.6836 1633.8575 2.0836 1656.4758 10.1041 1680.5917 0.6516 1712.5924 101.3583 3015.5668 47.7743 3036.5639 62.1803 3059.1083 15.2643 3095.1098 38.4051 3104.9821 48.2908 3117.0692 4.4355 3175.6891 5.7720 3177.8877 1.3977 3183.8549 14.1739 3190.5762 19.9797 3204.1935 41.4736 3205.4127 18.8457 3220.9617 7.2395 3570.9999 10.6990 > 0.88509 GHz 0.39509 GHz 0.31265 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$