NIST 06281420193D 1 1.00000 -939.90637 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 41 0 0 0 0 0 0 0 0999 V2000 4.4641 5.7655 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 6.1726 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1049 7.6885 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 5.4225 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 3.8934 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 3.5377 0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 3.3042 2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2464 1.8041 4.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 2.4072 3.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7342 3.0073 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 2.1696 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 3.1926 -2.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 1.2929 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 2.2273 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 0.4927 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 1.4360 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 0.5655 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 1.4291 -2.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1324 3.6047 2.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 2.2619 -3.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 6.3462 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 4.7068 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 5.9526 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2005 5.9260 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 7.9984 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 8.2433 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 7.9969 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9129 5.8217 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 5.6119 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 3.4405 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 4.0285 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 1.1192 4.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0570 1.2645 3.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6738 2.5694 4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1986 1.2101 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 2.8827 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -0.1975 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -0.0462 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 2.0930 -4.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 3.3223 -3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 1.9967 -4.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 6 10 1 0 7 9 1 0 7 19 2 0 8 9 1 0 10 11 1 0 10 12 2 0 16 18 1 0 18 20 1 0 11 13 1 0 13 15 2 0 15 17 1 0 17 16 2 0 16 14 1 0 11 14 2 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 3 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 6 31 1 0 8 32 1 0 8 33 1 0 8 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 17 38 1 0 20 39 1 0 20 40 1 0 20 41 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. > 2014-06-28 > U299709 > B3LYP/6-31G* > 3.4809 debye > -939.906365079 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.9704 2.2504 22.0411 0.0693 26.1979 0.1730 46.6710 1.4319 56.3831 0.2361 69.2247 1.8916 91.5811 0.1405 98.1042 2.4995 116.7667 1.9815 126.6118 0.4959 142.7622 1.5779 164.3667 2.8437 192.0610 0.2793 212.4916 1.6588 230.7008 0.5387 237.9277 1.7449 239.8747 2.7510 255.9212 0.9526 280.6627 0.9641 287.2834 3.7387 291.6188 7.5334 330.0101 2.9515 343.3330 8.4025 384.4135 3.5677 410.2176 0.5990 430.2927 0.6485 438.4581 5.6042 458.4054 0.5503 494.1003 11.6747 543.7695 0.8833 549.3483 0.8049 602.7778 36.4714 624.3309 18.5305 674.8378 46.8892 708.2436 32.0261 710.9778 2.2182 738.2274 12.5501 766.3466 55.6572 782.4340 23.9467 816.3476 21.6532 832.4495 5.1609 870.9999 30.9175 892.3838 15.6054 918.6904 15.5280 920.9605 0.9455 935.7681 4.5817 945.8977 2.8350 974.8708 1.4680 975.3176 0.0992 980.1161 1.9545 1009.0513 24.1150 1013.1972 3.1255 1043.2983 14.9554 1077.1877 57.8839 1092.5078 4.3615 1113.9560 1.6763 1150.4187 2.6736 1158.8616 10.3993 1184.5243 0.7873 1184.7086 2.6947 1190.2336 106.8118 1199.1302 1.6852 1204.2426 51.9716 1208.5444 41.8106 1220.3061 2.7531 1227.4634 134.9762 1275.5016 28.2576 1297.7393 98.5617 1319.0973 85.7355 1331.0552 7.7970 1366.9944 318.5922 1368.9024 14.9230 1379.4664 69.4878 1385.0436 169.5375 1394.7114 11.2240 1411.9821 2.5804 1434.6903 4.8158 1453.8450 3.4012 1474.0614 92.1081 1489.5878 33.1197 1493.6007 25.0121 1507.4493 6.5624 1512.6065 4.9673 1513.3509 12.5504 1520.0743 2.5508 1520.9090 6.1792 1522.7010 8.5100 1527.6624 1.5287 1531.8252 63.8802 1537.2986 1.8924 1542.3155 9.3071 1543.4196 4.2274 1642.5908 19.3172 1657.9581 101.9292 1754.9847 288.4619 1827.5199 191.1699 3025.6981 9.8302 3031.3665 43.8911 3034.5318 10.1261 3037.6435 26.1769 3044.4543 38.1557 3073.4946 12.9095 3079.9229 31.0158 3092.6135 37.9834 3100.6955 5.8662 3106.9262 55.4297 3113.3624 34.1984 3119.5075 37.0602 3157.3017 17.8126 3159.9458 27.7430 3169.5898 4.1621 3187.6991 13.0937 3193.9417 10.7447 3217.0487 9.1648 3227.0326 3.4849 3246.6255 3.2851 3563.9452 26.7423 > 0.43176 GHz 0.20945 GHz 0.17005 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$