NIST 08091210383D 1 1.00000 -521.07651 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 30 0 0 0 0 0 0 0 0999 V2000 0.2616 -0.7784 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 0.4782 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 -0.9891 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 1.5386 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 1.3649 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 2.5143 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 0.0891 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 2.3510 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 1.0014 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3707 -0.1027 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 -1.4209 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 -2.5470 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -2.3507 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -1.6222 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 0.6278 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 2.5298 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 3.4685 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 2.5466 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 3.1498 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 2.4059 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 1.0292 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 0.8116 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -1.4691 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 -1.5610 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -3.5096 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -2.5414 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -3.1357 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -2.4494 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 2 0 3 13 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 8 6 1 0 6 5 1 0 5 4 1 0 2 4 2 0 5 7 2 0 3 7 1 0 10 7 1 0 1 14 1 0 2 15 1 0 4 16 1 0 6 17 1 0 6 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 11 23 1 0 11 24 1 0 12 25 1 0 12 26 1 0 13 27 1 0 13 28 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. > 2012-08-09 > 479-59-4 > B3LYP/6-31G* > 1.9723 debye > -521.076514457 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.4327 2.2439 80.4082 0.3864 118.0505 2.5889 209.5814 0.0066 236.5318 0.4523 306.5821 0.0421 319.9549 2.5658 372.5481 0.0131 424.8214 0.1323 435.4066 2.3576 451.9795 1.8696 484.9002 0.8824 546.6621 0.0553 555.4230 0.4691 575.6848 0.5422 620.2674 1.5186 620.5277 0.4831 743.5330 18.9025 776.6111 15.0607 789.1562 3.5605 872.4933 3.1048 876.3739 5.1769 886.4770 0.4177 896.4789 0.9070 915.5329 0.9956 915.7757 0.4404 939.6061 1.3981 940.7420 0.7459 1029.1263 1.6083 1047.9119 0.9043 1062.3349 7.0891 1077.0048 0.0632 1105.9751 6.3100 1110.2118 0.0674 1140.0081 17.3534 1184.0164 14.2919 1190.7395 0.6206 1208.0394 0.0601 1228.6999 11.0230 1231.4544 40.6350 1245.5521 33.4827 1271.1566 8.8573 1280.1152 1.1396 1299.4982 1.1201 1332.0946 3.0068 1357.9075 4.8606 1358.7045 153.0362 1373.0781 0.7687 1379.2298 3.0529 1391.3700 6.8948 1395.4559 5.5078 1408.3472 28.9183 1456.3155 21.2562 1503.8404 47.3245 1509.9710 5.0758 1517.0612 16.8540 1517.3665 4.9176 1526.1712 0.4698 1529.6378 81.8132 1542.0387 3.9564 1573.6781 39.7296 1635.7935 1.6984 1662.2200 52.7202 2957.8900 69.1348 2964.7727 105.3111 3007.9954 69.6716 3008.4399 3.7737 3016.9720 28.3802 3026.9157 65.2535 3054.1942 50.0555 3054.7017 34.2569 3078.2429 55.1339 3078.9445 25.3683 3097.0565 45.7364 3097.4796 49.0515 3166.0262 4.5197 3170.1421 35.0089 3204.0625 31.6092 > 1.02489 GHz 0.99950 GHz 0.52791 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$