NIST 07061521003D 1 1.00000 -366.22442 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 7.2879 3.5757 -2.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 3.2669 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 2.0376 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 0.7702 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 2.1353 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 -0.3892 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 0.9906 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 -1.7417 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -0.2618 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 2.7670 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 3.6826 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 4.1491 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 3.1525 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 0.6857 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 3.1114 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 1.0751 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7221 -1.7233 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -2.0653 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 -2.5127 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 -1.1497 0.0461 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 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 5 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 7 2 0 0 0 0 9 20 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. > 2015-07-06 > 100-81-2 > B3LYP/6-31G* > 1.6481 debye > -366.224415430 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.8422 0.1691 34.4694 0.6401 131.6986 0.2395 212.8873 2.0294 233.1863 19.6669 310.6615 23.3331 331.2364 9.7287 408.2591 6.1109 451.8725 3.3235 514.7350 1.4782 537.6536 0.8769 617.2715 5.1833 717.9742 8.4353 740.8719 19.4723 806.8405 12.3072 879.4104 24.4031 900.4545 14.7693 908.5625 82.4915 915.1685 22.1460 960.7068 111.6162 974.8915 0.3087 1016.5544 0.0173 1028.9539 1.5310 1074.7591 7.7113 1098.7256 32.2121 1121.3975 1.2458 1169.0516 1.8273 1188.8328 3.0933 1206.8492 0.1176 1274.0174 3.4055 1344.0292 0.0088 1361.1407 0.0997 1385.1942 22.1750 1405.4667 0.6209 1442.5873 0.0420 1479.0222 2.6867 1514.0449 2.5345 1516.9256 4.9774 1525.6246 9.6062 1541.8943 8.8854 1645.4295 3.0799 1665.1904 11.6466 1703.9939 18.4484 3041.1691 30.9600 3054.4533 43.1331 3096.1201 24.2860 3096.2349 18.6888 3124.0267 15.8691 3157.2256 22.2717 3168.3082 2.8700 3177.1062 23.7105 3197.1683 27.9983 3447.5892 1.5886 3530.9955 0.4782 > 2.89458 GHz 1.13045 GHz 0.87116 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$