NIST 08091210373D 1 1.00000 -596.07089 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 6.8133 4.0360 -1.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1999 2.8662 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 1.7516 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7580 5.0503 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7592 0.5042 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 1.8976 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4170 6.3599 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9915 4.8267 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -0.5697 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 0.8250 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3065 7.4100 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8701 5.8860 -2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -0.4294 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5377 7.1789 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -1.5854 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2613 2.6381 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8271 0.3751 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 2.8641 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 6.5264 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2407 3.8289 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 -1.5298 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.9539 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 8.4152 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8153 5.7008 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 8.0021 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -2.4897 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -1.3535 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 -1.8203 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 4 1 0 2 3 1 0 13 15 1 0 3 5 1 0 5 9 2 0 9 13 1 0 13 10 2 0 10 6 1 0 3 6 2 0 4 7 1 0 7 11 2 0 11 14 1 0 14 12 2 0 12 8 1 0 4 8 2 0 2 16 1 0 5 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 12 24 1 0 14 25 1 0 15 26 1 0 15 27 1 0 15 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 > 2362-77-8 > B3LYP/6-31G* > 1.7874 debye > -596.070893452 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.1310 0.4002 42.3310 0.2353 47.3201 0.2747 64.7035 0.5879 116.3756 0.7558 171.5238 0.6804 209.1563 7.8787 255.1914 1.1279 296.1669 2.8547 346.7017 0.7545 377.9938 1.5737 421.2651 0.2361 424.6664 1.6967 475.7329 5.3772 503.6712 8.2584 528.0924 3.5437 553.0088 11.0833 628.7698 0.5116 633.8352 0.4070 656.2546 0.2116 708.1606 17.8167 729.1893 6.9037 768.7076 24.1919 787.8112 11.8392 834.4025 27.6403 847.6677 0.3363 850.6039 4.8261 862.6969 2.6375 891.5805 16.6652 923.7474 8.5839 957.3573 0.1425 963.4157 0.2025 988.7089 0.1357 989.8517 0.3549 1012.6520 2.9727 1018.9907 5.0132 1020.1861 6.6993 1039.2630 4.3897 1054.1555 4.0239 1074.0466 5.3547 1111.1192 5.4405 1146.3419 10.2627 1189.7981 1.8866 1200.5395 20.5831 1208.0273 32.4972 1228.2556 28.9466 1240.1087 0.1675 1279.6221 0.5315 1330.7481 3.0100 1347.3461 13.8675 1355.9192 0.1364 1363.4737 1.6026 1422.9874 8.0992 1441.5702 1.2327 1460.7054 5.3607 1497.0964 2.8863 1514.1378 5.6841 1523.1662 8.9908 1536.9180 32.0183 1561.9223 8.2164 1622.3121 32.5195 1632.5058 4.4774 1649.4742 93.7701 1670.5385 28.3838 1705.5686 103.8729 3025.2641 47.2911 3043.5449 35.9132 3094.9112 18.2465 3127.5075 17.9624 3174.4279 14.4782 3178.6139 19.6381 3180.5577 4.2585 3188.6092 7.6260 3192.5174 26.0537 3199.6639 23.0433 3207.3508 30.9197 3214.4604 16.4487 3222.0419 3.1357 > 2.64540 GHz 0.21507 GHz 0.20279 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$