NIST 08031215113D 1 1.00000 -723.12190 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 6.2372 1.7235 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6212 0.5029 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 2.1399 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 2.5719 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 -0.3236 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 0.1055 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 -1.6606 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.3246 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 -3.9930 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 -2.7924 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 3.8894 -1.3530 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3128 2.2759 -2.7641 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 2.3972 -0.9482 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6633 0.1999 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 3.0947 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6087 -0.5196 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -1.6233 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4653 -1.9199 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 1.6441 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3358 -4.7135 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 -2.8587 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 -2.5663 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 11 1 0 4 12 1 0 4 13 1 0 5 7 1 0 7 10 1 0 9 10 1 0 1 2 1 0 2 5 2 0 5 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 2 14 1 0 3 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 9 20 1 0 10 21 1 0 10 22 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 > 455-01-6 > B3LYP/6-31G* > 2.7408 debye > -723.121898175 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.0303 0.1725 34.5555 0.9729 92.7542 7.9994 95.5546 0.5215 135.2200 0.1714 176.6301 0.3000 272.3663 111.2143 278.6198 6.3848 299.0572 5.6451 328.3528 2.7377 347.0927 6.3407 354.7749 2.9974 423.5496 2.9050 460.5088 1.7119 517.1838 5.0914 575.2273 0.4509 599.1364 9.9954 660.1342 0.8268 669.4703 24.5302 719.4597 14.9230 758.4191 2.6534 810.1031 4.7014 819.3922 21.2513 898.9820 5.5419 925.0919 7.9069 935.8619 3.1269 985.1849 0.5844 1014.8193 37.8534 1018.9229 8.6548 1064.4879 11.6651 1084.9192 94.8844 1100.8180 61.5114 1134.4423 12.8963 1183.6315 250.8340 1207.5829 3.5826 1209.9390 167.1031 1227.7475 10.5115 1228.8748 48.5850 1251.8420 57.8491 1319.4221 2.1451 1338.7464 150.0207 1351.2811 22.0061 1361.3471 143.9769 1368.7143 1.0745 1471.9038 13.2478 1488.9676 22.2869 1524.9292 3.1254 1539.7272 5.0802 1556.9897 3.8946 1650.9880 3.0934 1670.4340 1.9126 2987.4399 51.1702 3016.3243 47.7295 3061.6181 25.1965 3106.1585 20.9426 3182.6356 8.0656 3203.0254 16.8387 3206.6634 1.6981 3225.1831 6.2932 3754.9281 16.2705 > 1.43026 GHz 0.39814 GHz 0.33971 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$