NIST 07061522513D 1 1.00000 -501.62886 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 -3.9706 -0.5396 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -0.5813 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -0.2313 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -0.3013 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -0.9743 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -0.0164 -2.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 -0.2902 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 0.0283 -2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.4408 -2.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -0.0150 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 0.8957 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 0.1564 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 -0.7646 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7642 -0.2026 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 -1.3489 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -1.8193 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 0.1714 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 0.2611 -3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -0.9779 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4244 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 1.3839 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 1.7027 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 0.8765 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -0.2908 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 2 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 8 18 1 0 0 0 0 10 7 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 11 1 0 0 0 0 12 23 1 0 0 0 0 12 24 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. > 2015-07-06 > 826-73-3 > B3LYP/6-31G* > 3.1584 debye > -501.628863809 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 58.8580 3.2722 122.2705 0.6127 144.3824 0.5181 218.8600 0.2854 268.3231 2.5782 320.7797 3.8947 337.5677 0.9167 367.4382 0.1453 439.6202 1.0511 473.1774 2.4389 518.9615 0.6245 527.2258 1.7229 555.2217 15.7756 605.8387 0.7650 661.8439 8.1746 699.1776 3.1821 759.9791 3.7946 772.5265 8.3668 788.1991 28.0463 831.5992 1.6616 854.0902 4.6253 894.5292 3.2460 930.8668 7.6725 967.8004 3.2382 971.6158 4.2434 984.0276 9.8589 997.8933 1.2415 1055.5683 8.0331 1083.3175 1.9058 1086.4406 0.7007 1103.2299 1.3650 1119.3423 13.0644 1184.6886 1.7556 1195.9163 1.6271 1209.7504 4.9368 1223.7629 0.3312 1248.4946 54.5923 1290.3709 33.2120 1298.8521 27.5277 1326.7379 26.0067 1358.6951 12.8307 1361.5895 4.8329 1376.4475 0.8763 1394.4654 7.3743 1411.9991 3.7574 1489.9372 18.6204 1494.0527 3.6738 1515.6409 0.6076 1524.2233 7.1816 1533.2870 8.9869 1535.8511 2.3125 1626.9532 0.3379 1655.7118 33.7638 1765.1031 176.9739 3030.7650 4.3507 3039.8705 26.8162 3047.2882 36.4831 3053.1341 17.1172 3075.4175 21.8447 3087.9521 35.8518 3095.6686 56.0615 3107.4596 15.3325 3177.6170 5.9991 3191.7319 16.2052 3205.7980 24.3970 3224.4486 7.6989 > 1.42163 GHz 0.90464 GHz 0.60463 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$