NIST 07281410513D 1 1.00000 -691.34243 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 0 0 0 0 0 1 V2000 3.6997 0.8899 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 1.4159 1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 1.3754 3.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -0.2273 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -2.9967 5.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -3.0741 3.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -2.2533 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -2.1444 2.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -1.3463 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 0.6343 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 0.7754 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 1.1805 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 0.8020 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -0.3317 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -1.1239 3.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -3.8195 5.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -3.1177 4.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -2.0454 5.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -3.0500 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -1.4264 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 -0.4099 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -0.0075 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 1.7495 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 0.7330 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 2.2658 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3989 1.5085 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9171 -0.1912 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 0.3853 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -0.9865 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 10 1 0 5 6 1 0 6 8 1 0 10 11 1 0 11 13 1 0 13 12 1 0 10 12 1 0 4 14 1 0 14 9 2 0 9 7 1 0 7 8 2 0 8 15 1 0 4 15 2 0 5 16 1 0 5 17 1 0 5 18 1 0 7 19 1 0 9 20 1 0 10 21 1 0 11 22 1 0 11 23 1 0 12 24 1 0 12 25 1 0 13 26 1 0 13 27 1 0 14 28 1 0 15 29 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. > 2014-07-28 > U292250 > B3LYP/6-31G* > 3.3110 debye > -691.342428957 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.1497 0.9906 45.5987 0.1313 56.6252 0.4230 87.7928 4.1018 109.8540 1.9279 138.2505 1.8728 146.6382 2.8807 190.6088 0.3337 230.2086 0.1408 278.8233 1.4541 283.8119 0.5852 342.2507 1.7040 353.5492 4.3368 381.0420 5.1184 438.2969 0.3909 458.4188 1.4904 513.4429 0.8707 555.2220 4.4279 580.6893 7.9751 619.2215 2.1831 673.4491 6.9279 695.3884 3.2785 731.2442 4.2322 766.2669 50.2939 793.4115 1.7900 805.6141 28.1742 820.2459 29.1210 890.9701 14.8455 901.9259 27.3625 914.3054 4.8911 923.1849 0.7174 927.9316 1.0969 956.6962 2.6544 978.0235 0.7092 990.0663 15.0366 1013.4380 4.1588 1065.6602 4.3961 1075.5803 59.1522 1090.5356 42.7106 1114.1603 3.4790 1142.4155 286.6683 1168.7027 10.4852 1185.2717 0.7606 1196.0612 1.7529 1207.0111 2.7536 1218.5383 26.3034 1248.4807 118.2816 1261.1735 1.5105 1270.5208 1.7593 1272.1857 109.7723 1291.7166 6.5267 1313.2038 112.0138 1314.1789 403.7535 1331.9334 4.4981 1381.3545 52.7958 1410.6793 28.4507 1473.5989 77.0393 1502.7960 1.9408 1507.0663 1.1446 1516.4057 2.9823 1521.3527 6.1719 1531.4843 67.5747 1540.3812 3.9118 1542.8934 9.7515 1643.4818 9.3663 1658.1246 94.8445 1811.8184 296.7062 3031.8850 44.3516 3074.0731 38.3362 3080.5065 29.2327 3084.7967 19.7152 3093.5802 37.0150 3105.7495 5.8410 3125.6819 8.9416 3132.0056 16.3970 3145.7329 56.2543 3161.7551 25.7369 3195.2867 8.8915 3218.0393 8.0496 3225.5168 6.8286 3246.4861 3.1709 > 1.16571 GHz 0.31171 GHz 0.27756 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$