NIST 07071506563D 1 1.00000 -1128.43831 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 33 0 0 0 0 0 0 0 0999 V2000 1.3737 0.6037 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 1.9206 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -0.4776 -0.1855 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 -0.0449 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 2.6448 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 1.8731 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 3.8570 0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 0.5514 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 -0.1474 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.0481 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 0.6326 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -1.2251 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -1.3278 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.9104 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 -2.0688 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8848 -1.4385 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -1.4240 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 0.4894 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 -0.1429 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 2.5228 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 2.4413 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 0.5845 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 1.6117 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2156 -1.6811 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -1.8603 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 -2.8991 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 -3.0632 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -1.9398 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 -1.9174 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 1.4745 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8461 0.3623 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 20 1 0 0 0 0 3 1 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 2 1 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 8 9 1 0 0 0 0 8 3 1 0 0 0 0 9 16 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 10 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 13 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 15 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 18 1 0 0 0 0 19 31 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. > 2015-07-07 > 1029-96-5 > B3LYP/6-31G* > 4.5620 debye > -1128.43830768 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.9444 0.4110 44.5943 0.0133 60.4249 0.3818 66.6071 0.3186 100.9800 0.2307 130.1530 1.2266 130.9903 2.8644 216.0036 0.5775 234.3127 2.5448 260.3458 2.0505 285.1750 0.9613 313.9891 0.5637 341.8513 4.6096 417.4483 0.1559 417.7314 0.1612 446.1991 1.6504 452.5171 8.2354 484.2857 4.0104 512.4137 0.0041 586.0105 2.9567 599.0526 0.8640 611.2242 11.3244 635.0941 1.2206 635.2273 1.3978 655.9110 0.1945 686.4139 0.3745 710.2632 2.7473 711.7079 30.7526 716.4831 8.5098 736.4439 57.4086 780.5281 2.2613 784.5503 37.6385 860.5179 1.8728 860.8332 0.6505 888.9903 10.0642 900.8660 7.5506 904.7257 0.3539 912.4716 32.0019 938.2667 0.5931 939.8875 0.0685 974.1126 1.0338 974.4503 0.7531 991.8597 5.7887 1001.8549 0.0305 1002.7145 0.6798 1016.1757 3.9922 1017.2526 0.0760 1060.7199 4.1851 1062.1551 0.9858 1116.2643 1.6600 1116.8747 8.2517 1195.7994 0.0005 1195.8767 0.0030 1218.4190 8.4237 1219.3737 0.7475 1247.0143 12.4712 1265.3755 0.3311 1278.8393 3.7655 1299.5025 2.8413 1320.4916 83.5371 1346.1203 0.6220 1356.0034 133.9087 1369.1062 2.8947 1369.3385 4.6118 1491.8942 15.9903 1492.1011 8.8007 1540.2829 16.6058 1540.7836 6.7094 1608.4921 29.2754 1629.7761 17.4233 1635.6530 0.1156 1649.6613 11.6821 1659.1413 0.4678 1659.2065 0.6410 1717.8894 452.6733 3187.2928 2.1729 3187.3677 0.6554 3195.1280 2.3100 3195.3235 6.9627 3200.9470 13.4807 3201.7653 0.8900 3204.4170 27.2266 3204.6728 3.4192 3211.2380 8.7710 3211.4031 29.5346 3216.9978 27.0238 3217.1370 2.2976 > 0.69787 GHz 0.18285 GHz 0.15013 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$