NIST 07021523203D 1 1.00000 -542.11978 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 1 0 0 0 0 0999 V2000 -0.9501 2.7107 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 1.1771 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 0.5713 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 3.2835 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 2.7642 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 1.2412 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 0.4814 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.0211 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 2.4806 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 3.2550 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 0.5477 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 3.4079 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 0.2971 0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 3.0862 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 3.0710 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 0.8512 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 0.7724 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -0.4794 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 4.3808 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 3.0031 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -0.6045 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 2.8842 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 4.3324 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 0.2060 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 -0.1485 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 1.5221 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 3.2476 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 4.4904 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 2.9982 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 1 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 2 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 1 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 6 0 0 0 6 3 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 7 21 1 0 0 0 0 8 7 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 9 22 1 0 0 0 0 10 9 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 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 > R198539 > B3LYP/6-31G* > 5.0069 debye > -542.119775327 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 61.5697 1.8168 117.7080 0.0930 155.9228 0.4281 195.7560 0.3055 212.2937 2.3588 227.8538 0.7112 243.2090 0.8996 273.5711 0.3723 302.1698 1.0238 313.8855 0.0235 351.0053 1.4490 367.9473 1.7910 437.2356 0.3779 449.0242 2.0368 474.8218 4.0092 501.8131 5.5789 537.1043 2.3920 632.9800 0.4971 649.6183 1.5932 685.6607 1.3378 701.0779 2.1202 729.6289 2.8925 807.9202 2.1597 834.9799 17.7884 870.4057 2.8035 882.6357 3.8692 895.4884 2.2176 924.6159 23.4992 936.5218 5.8725 959.2209 1.2767 980.9827 1.1782 1004.2375 13.8786 1007.7344 2.4001 1020.1973 1.3286 1043.1073 3.3105 1052.8867 6.1742 1102.5825 2.4228 1146.9969 9.6753 1148.9833 1.5659 1160.6055 1.7669 1199.5705 2.0376 1204.9636 4.5697 1237.0607 3.5398 1260.0172 3.8857 1302.7412 44.9115 1323.5766 3.9105 1351.2567 0.8120 1355.8947 0.9379 1382.1935 0.2894 1388.2931 5.2478 1404.0585 0.7680 1409.6927 8.8915 1422.4982 21.6740 1434.1749 1.1957 1441.8688 7.3939 1507.6918 0.6077 1512.9024 3.8990 1520.3759 0.2450 1523.8454 11.8308 1529.2640 2.7109 1538.2129 6.8888 1544.7055 3.0428 1666.2981 13.9743 1706.8548 0.9163 1757.2729 346.4745 3031.8689 13.8755 3037.1116 23.1407 3046.4035 33.1986 3048.1605 13.7223 3056.0280 23.6707 3061.2755 21.8745 3074.0965 46.2734 3075.1899 25.0308 3088.9486 63.6740 3118.4459 34.1301 3127.9364 22.3828 3137.3263 19.1911 3149.9851 20.1986 3164.7564 28.5592 3180.9963 11.3810 3206.3684 12.6681 > 1.30571 GHz 0.64414 GHz 0.54000 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$