NIST 07241410293D 1 1.00000 -3149.91912 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 1 V2000 1.8448 -2.7350 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -3.2939 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -1.3625 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -4.1109 -1.0433 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 -0.4446 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.2795 -0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 1.9645 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 0.7225 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 2.1688 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 2.9952 -0.6959 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 -0.3343 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -0.1525 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 1.1100 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -2.5915 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 -4.2151 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -2.5468 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -3.5057 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 -2.1311 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7904 0.5930 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 3.1525 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 -1.3110 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 1.2511 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 3 5 2 0 3 6 1 0 6 12 1 0 7 10 1 0 7 8 1 0 8 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 9 2 0 1 14 1 0 2 15 1 0 2 16 1 0 2 17 1 0 6 18 1 0 8 19 1 0 9 20 1 0 11 21 1 0 13 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. > 2014-07-24 > U307474 > B3LYP/6-31G* > 2.0444 debye > -3149.91911913 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.6405 2.4634 44.6955 1.1500 60.0982 3.4897 86.5254 0.1989 166.3767 4.4728 175.3424 0.5456 245.3081 2.0808 266.6721 1.6420 300.7498 4.6881 323.9103 4.6004 342.0676 4.6082 394.4592 2.9839 427.5009 0.7126 430.6217 3.8271 444.8322 26.2495 530.9364 7.6652 589.1668 13.6923 643.1057 7.9920 655.6490 57.5062 665.9225 31.1136 705.3774 0.9898 733.8924 0.9650 801.0044 18.2406 821.3505 13.9385 853.8586 54.4444 877.5392 5.0496 932.0277 0.0914 937.8131 9.2180 972.5653 0.8639 993.6076 15.2697 1034.5883 1.6415 1085.4128 2.1095 1098.1971 40.8941 1136.8920 13.2010 1192.6364 10.0225 1228.5774 38.9001 1248.2981 8.3368 1273.1032 165.4093 1301.4129 8.1467 1330.9917 2.8674 1333.8339 0.6853 1364.5206 37.6882 1430.7533 5.5896 1456.2245 39.6525 1519.2056 13.2025 1522.1258 1.9214 1562.7348 229.5421 1597.2950 424.8986 1661.0999 71.9407 1674.9509 0.5571 1766.3765 219.4879 3068.7414 9.7485 3139.3111 3.4137 3151.5298 7.9288 3160.3033 8.4409 3183.8962 10.9198 3222.8175 4.8795 3226.9448 4.3100 3273.3735 4.5576 3561.8748 83.4668 > 1.43651 GHz 0.23301 GHz 0.20549 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$