NIST 07061516373D 1 1.00000 -943.25158 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 35 0 0 1 0 0 0 0 0999 V2000 6.2691 1.6052 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 1.7242 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 0.6674 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -0.5202 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8329 -0.6798 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 0.3885 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2551 3.7181 2.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 5.0912 3.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 5.7262 2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3570 3.0342 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 5.9715 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 4.7496 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7220 4.2726 0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0503 3.0242 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3891 5.6710 3.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1231 2.0452 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 3.6562 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2294 2.7645 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -1.5510 -0.3347 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 2.6554 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 0.7501 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 -1.6264 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 0.2761 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 6.6900 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2209 5.0818 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3809 2.0159 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2995 3.5486 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 6.4332 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 6.6990 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4186 5.1204 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4418 3.0440 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 4.1484 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 3.3868 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2318 2.3869 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 3 2 2 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 22 1 0 0 0 0 6 5 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 8 15 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 9 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 11 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 6 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 1 1 0 0 0 0 18 33 1 0 0 0 0 18 34 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 > R565687 > B3LYP/6-31G* > 2.7093 debye > -943.251584479 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.5349 0.7970 28.8206 0.1098 31.3825 1.2709 47.3776 3.6160 90.1072 2.8680 119.3946 1.6483 122.9083 2.7476 146.7887 4.0683 179.2549 3.4214 210.7814 0.7296 236.4609 4.0730 261.9154 6.9430 306.9341 3.3002 321.8238 0.6397 336.0018 1.1083 394.1783 1.1516 414.2896 5.0886 423.0278 3.1736 427.9518 0.2338 437.0234 1.0558 460.9797 2.3893 502.6109 10.1620 550.1858 8.8354 594.9564 1.7841 619.3911 35.8782 626.7907 9.5249 652.0266 0.3170 682.5776 5.1139 719.1397 3.7512 727.3632 4.4154 754.3091 8.0372 770.9684 7.9543 791.9970 11.4632 828.8219 33.2570 833.9821 6.3360 847.5511 42.6911 854.7276 10.6956 882.0227 1.0426 935.1403 3.1704 941.0198 38.3235 948.5433 9.6615 967.8585 0.5862 985.7898 5.2370 1019.4225 4.5240 1036.9566 2.7908 1038.2159 7.3387 1043.0071 11.2329 1081.9157 51.0056 1086.4149 60.0260 1106.6019 23.5755 1135.7202 16.8366 1144.9048 41.5406 1191.9574 15.5784 1199.1204 230.1016 1214.1651 17.6312 1234.2050 0.6804 1249.6172 57.0802 1257.1931 32.7989 1275.5465 101.2316 1282.2597 111.8153 1305.8084 55.4516 1324.2759 5.9099 1335.8083 2.1243 1361.0799 12.0083 1368.3606 2.6340 1371.7696 14.3946 1379.6956 11.4187 1399.4105 3.4151 1405.1776 7.9101 1427.7172 15.9657 1463.8649 1.1131 1500.2796 13.7120 1503.6872 4.7165 1513.3341 14.4187 1518.3112 3.3285 1534.6514 6.2710 1563.9430 120.0507 1649.0991 4.4589 1670.7446 25.4335 1837.8916 276.2670 1852.1826 254.9041 3045.1254 16.7372 3048.4076 3.1531 3054.9845 18.0724 3065.4366 40.3848 3088.5498 6.0994 3093.8871 11.1791 3099.9996 18.2826 3105.8848 17.6488 3124.3915 6.0400 3143.0735 15.8568 3179.6567 11.7241 3179.9037 7.0118 3191.6854 4.9788 3221.0609 6.1259 3221.3991 6.0896 > 0.81305 GHz 0.17057 GHz 0.16301 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$