NIST 07021520273D 1 1.00000 -8250.63688 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 23 0 0 0 0 0 0 0 0999 V2000 -3.6129 -0.6300 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9928 -0.5023 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5592 0.3784 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 1.0989 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 0.9556 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 0.0742 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -0.7129 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -1.6306 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 -1.9235 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -1.2796 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -0.3552 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -0.0684 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 -1.4498 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 1.9250 -2.6486 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 2.2753 -2.6299 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -3.1614 2.8506 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5985 -1.0628 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 0.5192 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -0.5044 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -2.1208 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.6378 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 21 1 0 0 0 0 13 1 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. > 2015-07-02 > R170893 > B3LYP/6-31G* > 0.5082 debye > -8250.63688226 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.8379 0.0124 50.9322 0.2746 94.3081 0.3643 129.2962 0.0196 136.8974 1.6717 144.1031 0.0483 174.9545 0.0018 226.8245 0.5427 256.7419 1.2763 310.1012 0.8624 315.1876 0.0111 332.3338 0.6252 369.5802 0.9596 399.6214 4.7594 491.9673 5.7987 515.1088 0.7596 551.7355 0.0073 590.1174 0.0685 593.6940 1.1067 608.4325 12.5619 630.5333 1.6608 680.2834 10.4678 715.1509 41.9903 767.6364 24.1768 798.6587 15.4359 835.7616 20.3033 847.7680 11.0123 855.4541 2.0799 869.0039 19.8792 921.2437 27.3287 931.4370 0.0009 976.2673 0.0033 987.8723 0.7661 1052.9477 80.0583 1091.2843 30.3863 1135.8326 5.9780 1162.8158 30.7900 1180.6521 4.3369 1216.1608 10.8410 1265.3304 144.7745 1273.5935 10.1838 1302.3774 17.8847 1347.9768 8.7692 1383.2882 7.1879 1442.3690 35.3868 1454.7412 62.4870 1482.4390 76.8155 1521.1238 15.8903 1609.5821 11.9716 1625.0956 18.4079 1637.7165 5.3736 1671.9451 0.7945 3205.1118 8.5391 3226.2456 3.1784 3227.0793 0.0193 3240.1829 0.9303 3249.1892 2.4203 > 0.60786 GHz 0.11472 GHz 0.09651 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$