NIST 06301516403D 1 1.00000 -348.98815 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 20 0 0 0 0 0 0 0 0999 V2000 3.3465 3.2079 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.8054 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 3.7411 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 3.9096 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 1.2808 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 1.0964 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 2.5134 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 3.1983 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 1.8004 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 4.0640 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 4.6077 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 4.9974 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 0.4148 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 0.9598 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 0.0086 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 2.5165 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 2.5135 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 3.7357 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 1.2572 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 1 2 0 0 0 0 4 12 1 0 0 0 0 5 2 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 5 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 4 1 0 0 0 0 8 18 1 0 0 0 0 9 8 2 0 0 0 0 9 19 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. > 2015-06-30 > 496-11-7 > B3LYP/6-31G* > 0.5051 debye > -348.988150493 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 146.6979 0.3158 185.8883 0.0202 259.9213 3.2041 378.7731 0.5727 430.5034 2.9543 512.1688 0.0403 523.8748 1.1453 593.0927 0.3656 626.4907 0.3962 721.2083 0.0026 754.8879 13.6253 769.7045 29.0281 842.7041 0.2940 872.0291 0.9340 878.1635 0.1300 913.6980 0.0278 921.7218 0.2216 937.3652 0.5708 980.7194 0.0000 1015.0619 0.2134 1055.0185 1.6761 1074.3426 2.7181 1108.9769 1.0982 1160.4832 0.4755 1186.0881 0.6170 1190.6250 0.0855 1210.6989 0.1924 1235.2521 0.1144 1256.3678 4.8051 1304.4841 1.8941 1318.7277 0.2056 1346.7265 0.6660 1359.5558 0.0835 1377.0836 5.3436 1505.4929 2.6949 1510.2259 3.3026 1513.9254 2.7162 1530.2867 14.0822 1534.7272 0.5813 1643.3113 0.8077 1665.4130 0.4788 3021.8490 36.4517 3022.2484 33.2820 3058.1295 19.4525 3082.5526 30.1282 3085.8012 46.5538 3112.8284 48.2465 3173.6382 7.1509 3179.0881 2.6336 3190.6318 39.1017 3204.2570 31.1011 > 3.52897 GHz 1.49088 GHz 1.07725 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$