NIST 07011511033D 1 1.00000 -351.35867 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 3.0387 3.0167 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 3.7366 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 2.7691 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 1.8036 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1079 0.8261 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 1.5714 3.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 1.5266 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 2.4108 3.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 3.7334 3.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 3.7025 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 2.6749 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 4.5812 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 4.1566 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 2.4536 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 3.2811 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -0.0295 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 0.4283 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 0.6098 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 1.8242 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 0.8216 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 1.8637 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 4.3380 3.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 4.2517 4.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 1 1 0 0 0 0 4 6 2 0 0 0 0 5 4 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 5 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 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. > 2015-07-01 > 5664-10-8 > B3LYP/6-31G* > 0.5648 debye > -351.358671956 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 78.9515 0.1864 107.2434 0.3688 159.4755 0.2012 228.5375 0.2224 270.8572 1.3820 303.5671 0.0811 359.9344 0.5988 405.7003 0.1558 436.6224 0.4879 484.9156 0.4492 597.5457 2.8999 619.1365 7.6348 689.7109 4.4410 784.3400 1.3731 806.9465 0.1203 842.0747 0.8054 874.2406 4.9037 889.7576 2.8013 909.4218 3.0685 929.2259 37.5206 960.1687 0.9406 976.1553 2.5744 1014.6733 10.0921 1036.9750 9.8633 1040.9117 1.9263 1083.3302 0.0219 1098.3772 1.0123 1113.7235 0.5710 1143.2429 0.5298 1165.9800 0.9860 1229.3786 0.1498 1273.0166 4.3078 1289.3370 0.5514 1307.6688 2.7598 1341.2059 3.8139 1357.1826 0.2806 1370.2271 2.3161 1376.9552 0.4595 1390.6326 9.8433 1400.9671 0.7540 1424.9778 0.3191 1475.7469 2.2278 1506.2387 3.2590 1513.3770 1.8271 1516.0237 3.2859 1521.2518 8.6160 1533.0980 0.5423 1704.7969 15.1541 1722.5775 9.1230 2996.0602 9.4618 3003.6033 51.1267 3021.3815 26.2303 3031.8986 29.5748 3033.8975 27.4207 3070.7148 71.4300 3074.3803 45.4799 3079.0212 42.4775 3082.8747 68.7129 3117.2953 22.1110 3129.4093 16.2683 3131.4783 40.4388 3166.5146 7.5591 3244.7309 22.3442 > 3.03938 GHz 1.06338 GHz 0.87559 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$