NIST 07261419183D 1 1.00000 -1347.89881 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 5.7761 1.4779 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 0.5987 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 1.1251 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 2.6762 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 -1.0053 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -0.1170 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -2.2404 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -0.6394 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 3.9293 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -2.6709 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7043 4.8755 -0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 4.1777 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 4.1797 -2.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 3.2667 -0.3044 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 5.4006 -0.3705 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 4.7847 -2.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 4.8853 -2.9209 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 2.8999 -2.8178 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 4.5372 -4.2040 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 4.2288 -2.2589 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 6.1067 -2.7006 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 0.8894 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 1.8129 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.3794 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -1.3440 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -3.6702 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -2.7239 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 -2.0113 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 8 2 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 3 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 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. > 2014-07-26 > 80527-45-3 > B3LYP/6-31G* > 4.5574 debye > -1347.89880814 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.6183 0.1568 19.7023 0.2998 36.9628 0.7728 48.2938 0.1541 57.0265 0.5085 63.4374 0.0443 98.3002 2.5480 120.0669 1.2741 156.5283 2.6491 188.7559 1.9083 206.2272 2.8075 228.8354 0.2847 233.8020 0.6177 242.1923 2.2490 256.8683 0.2185 287.0579 3.8954 322.9937 2.5093 329.6487 1.0897 348.6449 0.4825 365.9374 0.3766 372.3873 1.1782 393.1377 3.9833 433.0704 0.0821 434.7926 4.5104 472.8457 1.2445 502.3877 0.7920 517.0337 18.4962 532.2258 14.9853 556.0602 4.3483 591.6592 26.1224 593.6741 13.8832 614.6921 28.7393 640.2481 11.1294 654.9537 5.6341 713.2755 13.9707 719.6529 7.1556 748.7980 19.7557 803.5927 8.5274 813.3299 1.9248 844.9156 31.4330 886.0136 88.1324 930.9557 0.4732 935.1634 78.4406 949.9399 1.1160 1031.7764 5.5929 1076.4809 56.2367 1127.5645 23.5015 1136.8036 14.2649 1156.1321 212.2557 1184.9865 0.8772 1193.4198 7.3478 1205.3772 18.4410 1209.9385 58.6922 1217.9061 31.8629 1220.1543 117.4430 1242.0697 187.6748 1260.0609 229.2871 1271.2422 739.0585 1300.2557 253.8796 1314.3772 69.2153 1335.1871 1.3347 1359.4114 31.1832 1372.5718 37.1360 1467.1267 0.9968 1499.5657 32.4149 1521.5897 6.1508 1533.8968 66.2235 1557.2807 219.9661 1645.0902 3.1806 1669.2640 17.5149 1864.4477 394.0859 3027.9753 51.4079 3088.3860 40.8605 3162.8773 23.5189 3210.9364 7.6534 3218.9978 3.3522 3234.6187 6.0041 3235.7888 2.1729 > 0.56463 GHz 0.18132 GHz 0.16252 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$