NIST 08031215113D 1 1.00000 -484.12843 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.2971 1.9402 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 0.6606 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9228 2.1382 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 -0.4455 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1512 0.5157 -0.6342 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -0.2089 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -1.8579 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 1.0594 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -2.7338 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9588 -2.1890 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 2.7532 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 3.1343 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 -1.0639 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 1.2115 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3501 -1.9316 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5433 -1.6148 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0830 -3.2577 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 4 7 1 0 7 9 2 0 7 10 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 1 11 1 0 3 12 1 0 6 13 1 0 8 14 1 0 10 15 1 0 10 16 1 0 10 17 1 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. > 2012-08-03 > 445-27-2 > B3LYP/6-31G* > 2.7670 debye > -484.128432937 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.4671 4.4800 132.7938 0.0296 212.2248 0.4980 225.2803 7.4002 254.3703 0.1233 348.9559 0.4952 360.7836 0.4874 431.2825 0.0039 529.6725 3.3334 543.6363 13.7213 545.3566 5.7225 600.3951 16.4104 604.1846 3.3989 712.7463 1.3213 725.5734 2.5030 783.5215 52.8814 846.8723 15.7338 878.6936 0.2800 973.8342 2.2128 980.2596 28.8444 999.3250 0.8376 1061.6793 2.9909 1062.6070 1.5924 1092.7137 0.8311 1144.6472 18.8365 1188.0540 6.8083 1252.1731 31.4981 1266.7732 59.3217 1314.9953 165.3866 1362.2050 0.4315 1420.3264 36.2148 1488.0225 29.3948 1499.3875 37.7146 1507.2427 8.8991 1527.1517 60.0227 1635.2488 15.7265 1663.5073 74.9397 1775.3395 157.2013 3066.5650 1.1238 3129.4995 6.4794 3172.3050 13.6334 3196.6759 3.4296 3211.3528 13.8177 3225.4782 3.9516 3229.9929 6.9142 > 2.22441 GHz 1.19350 GHz 0.78047 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$