NIST 07021503033D 1 1.00000 -394.31925 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 3.1447 2.4287 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 2.0867 2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 2.0199 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 3.1719 3.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 0.7333 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 2.8525 2.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 1.2022 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 3.5926 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 1.4282 1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 2.9425 2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 1.4356 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 3.0327 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 3.1682 4.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 4.1785 3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 2.9979 3.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.1152 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 0.5875 3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 0.6809 3.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 3.8304 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 2.1536 3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 0.4052 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 1.4856 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 0.7764 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 3.9022 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 4.4742 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 3.3064 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9488 0.3690 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 1.9560 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7336 1.5040 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 3.6198 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 1.9663 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 3.3266 3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 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. > 2015-07-02 > 5171-84-6 > B3LYP/6-31G* > 0.0061 debye > -394.319252662 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 93.9737 0.0111 109.1390 0.0177 130.4714 0.0015 179.9046 0.0556 227.2725 0.0202 237.4388 0.0170 247.1572 0.0134 270.3788 0.0376 278.8852 0.2929 300.3580 0.0218 314.4402 0.0035 325.5073 0.0034 351.1719 0.0500 353.0012 0.0077 366.1440 0.0161 379.9843 0.0058 390.5935 0.0110 396.0809 0.0785 459.0554 0.0096 470.3247 0.0137 558.2938 1.6231 661.8320 0.0025 761.5967 1.6117 796.5554 3.2663 802.3607 0.3705 847.0885 0.3385 908.6173 0.9319 944.4218 0.0915 948.7891 0.0019 954.1160 0.1997 1007.3474 0.0074 1017.0198 0.3376 1027.6355 7.2311 1033.7107 0.1294 1037.4555 1.0980 1076.9737 3.9001 1093.1684 0.0514 1098.0725 0.1250 1182.7610 32.4605 1207.6317 1.8549 1218.6827 4.5195 1241.4498 0.0339 1256.7139 0.0228 1278.1343 0.0130 1349.4278 1.0832 1353.0928 0.6256 1384.7470 0.2372 1393.4793 0.4997 1426.9238 1.2086 1433.2516 11.2314 1437.2174 4.3797 1442.1486 0.4858 1450.0869 13.0114 1460.8599 0.0707 1510.0501 0.0457 1512.6301 0.2028 1515.9616 0.0832 1519.8025 0.1838 1526.7204 1.3516 1528.1399 3.0401 1533.8195 5.4071 1538.0887 10.0116 1539.0515 0.8273 1542.5775 2.1883 1545.3595 12.1212 1549.6177 3.5866 1553.0756 1.0617 1555.7666 1.9989 3040.0527 12.9868 3045.4721 31.0400 3050.2629 27.2475 3051.6268 1.5706 3052.6642 11.6243 3054.9335 41.0787 3057.2317 42.3645 3064.9179 0.0065 3077.0031 17.6501 3080.9098 15.6959 3108.4881 25.6264 3110.0078 27.7315 3112.2298 5.1162 3116.9721 25.7665 3119.1673 11.2321 3120.1723 130.1930 3122.2131 10.9849 3123.6818 17.3529 3124.4054 43.5332 3125.8174 90.7901 3126.5953 53.6116 3128.2482 21.1497 > 2.04910 GHz 0.82059 GHz 0.79548 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$