NIST 07011508253D 1 1.00000 -346.94018 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 16 0 0 0 0 0 0 0 0999 V2000 2.4914 1.5940 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 1.0100 3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 0.4655 2.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 0.5464 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 1.3612 1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 1.0046 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 1.0773 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 2.3300 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 2.1331 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 1.7855 3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 0.1814 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 2.3188 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 0.1234 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 1.6694 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 1.5482 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 0.1242 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 1.7989 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 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 > 1663-35-0 > B3LYP/6-31G* > 2.5890 debye > -346.940180136 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.5491 0.6503 83.7101 3.1322 92.6993 1.6290 128.4065 2.7990 235.4979 3.1733 245.7179 1.9162 329.4796 3.1557 369.6475 1.8615 525.3433 5.8953 552.8064 5.2401 712.6713 3.3053 837.3948 46.8383 852.4390 4.3097 866.5239 20.4429 972.2592 13.5359 986.1459 22.4426 1053.6839 31.4436 1123.3621 18.6761 1129.6950 82.3738 1178.1088 122.8000 1192.1293 32.1372 1207.0291 117.6326 1246.3136 30.5839 1290.2359 73.0016 1340.7804 30.1808 1362.3972 27.0769 1413.7802 43.0758 1444.4775 14.0787 1455.2114 4.0211 1503.1539 4.3187 1511.4893 4.3199 1516.2315 5.4577 1527.4030 12.9792 1549.2100 0.5972 1735.2767 144.8149 2960.7134 35.3191 2988.6637 78.7503 2997.4534 56.9703 3019.3291 69.5279 3032.3051 60.9867 3127.9455 25.0524 3128.5265 27.9078 3139.4881 31.1796 3191.5912 0.1678 3278.6121 8.3707 > 5.31742 GHz 1.27218 GHz 1.13057 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$