NIST 08061409233D 1 1.00000 -1074.13411 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 49 0 0 0 0 0 0 0 0999 V2000 -2.3337 -6.1901 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 -5.8073 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 -4.3966 0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -2.1322 2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -2.6820 1.5006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -4.0307 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -4.8213 1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 3.6806 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 4.4840 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -1.7922 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -0.4790 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 0.5884 1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -0.5372 -0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 5.8090 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 3.6547 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 0.6966 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 0.9000 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 -1.7623 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 2.0006 -1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 0.1783 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 3.1860 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 2.3602 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -7.2500 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -5.6006 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 -6.0314 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -6.3750 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 -5.9651 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -2.9341 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -1.3328 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -1.7264 3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 4.2534 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 3.4354 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 2.7391 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 4.7359 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -2.3280 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -1.4741 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 6.3898 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 6.4274 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 5.6432 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 4.2517 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 2.7744 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 0.7165 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 1.5337 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -2.5896 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.6042 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -2.0368 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 2.5737 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 4.0447 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 1.4452 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 2.9340 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 2 0 8 9 1 0 9 14 1 0 9 15 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 16 1 0 13 18 1 0 15 21 1 0 16 17 1 0 17 19 1 0 17 20 2 0 19 22 1 0 21 22 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 4 28 1 0 4 29 1 0 4 30 1 0 8 31 1 0 8 32 1 0 8 33 1 0 9 34 1 0 10 35 1 0 10 36 1 0 14 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 18 44 1 0 18 45 1 0 18 46 1 0 21 47 1 0 21 48 1 0 22 49 1 0 22 50 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. > 2014-08-06 > U320691 > B3LYP/6-31G* > 3.2928 debye > -1074.13411245 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.8777 0.6608 18.1745 0.0649 33.7029 0.1366 39.9357 0.0650 47.7637 1.1891 53.3968 0.2833 54.1685 0.0701 68.7081 1.2727 79.7425 3.0348 94.8586 1.9900 99.9018 3.9892 110.6944 0.6623 132.3191 0.7482 140.2850 3.2686 143.1942 1.6020 158.6065 1.8516 167.6013 0.5343 192.3491 2.0409 204.4362 0.9198 223.5466 1.6146 247.7116 0.5256 251.7637 0.7178 262.5078 0.2032 271.9709 4.0142 276.9877 4.4929 312.6420 9.7098 334.5580 8.6045 353.4178 4.0114 364.6686 24.3684 370.0170 0.7226 384.8732 0.4230 393.2493 23.0165 411.8942 11.1943 415.1387 4.6832 452.5323 6.3239 513.4351 4.6865 538.4085 9.4310 554.7428 2.0029 577.3614 9.0666 588.9285 1.3068 637.2001 8.4352 702.1527 19.6529 736.2864 4.4947 758.4792 21.7132 765.2397 1.7961 784.7333 9.1271 800.1425 0.6942 805.3781 10.1272 854.8377 1.1404 861.7455 10.5499 898.8260 14.1052 915.7421 2.5076 945.0653 0.4733 958.0411 11.1086 967.3571 10.5044 977.8405 0.0909 990.1273 19.6531 1007.2215 22.0632 1012.4015 3.0076 1025.5207 22.4599 1045.2159 0.5620 1062.2394 33.7066 1069.0388 35.4995 1089.0722 18.5316 1130.9944 4.5543 1142.4091 205.9880 1155.1270 6.8504 1159.5696 3.8762 1178.8894 3.1861 1184.7192 83.1711 1199.0560 7.9751 1206.5122 44.4895 1219.3031 4.9841 1230.9834 275.5613 1239.9633 432.8967 1267.0516 156.2818 1269.9986 82.6342 1284.3458 23.3488 1302.3527 16.6927 1330.0924 68.6539 1339.5769 5.0298 1347.3834 7.3515 1352.7806 3.5487 1374.3573 4.7834 1380.4852 21.6750 1392.8845 3.5606 1400.9606 50.8200 1412.6907 18.0307 1417.2578 16.8222 1431.9589 6.5383 1436.1377 80.0071 1443.8890 0.5345 1446.7698 97.3479 1452.5119 4.7886 1458.7631 96.5573 1467.6542 26.6471 1475.6065 50.2208 1498.0803 17.5701 1515.1143 16.7343 1515.2558 4.6141 1517.2780 4.3611 1518.4047 11.1032 1518.7081 0.6108 1519.8978 3.4502 1526.7718 17.1681 1529.9062 0.6155 1534.5411 8.7551 1537.1415 0.5349 1537.6664 13.6928 1539.7700 8.9911 1543.1785 7.9373 1552.6229 23.0328 1556.5825 33.9261 1759.3002 242.6580 1799.5230 399.8196 1819.0943 181.9940 3008.6321 10.9179 3023.0027 54.9887 3040.4676 31.1026 3045.7733 2.1471 3046.0865 37.8372 3049.1391 34.7277 3049.6772 24.3363 3057.6921 17.3337 3065.1147 12.7934 3066.7903 26.9534 3079.0690 27.0239 3088.1576 32.7495 3092.0017 33.4486 3102.2576 22.9998 3104.9422 16.8953 3106.2663 24.2786 3109.1126 45.0729 3111.9854 21.6655 3114.7251 72.5815 3117.2234 6.3008 3120.4892 30.8057 3141.0239 10.8363 3143.2132 4.5667 3145.4530 27.0446 3158.5536 24.6839 3167.8882 4.1996 3190.8610 3.0650 3197.8096 1.0936 > 0.53518 GHz 0.09600 GHz 0.09218 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$