Benzene, 1-bromo-4-ethoxy- NIST 06201314163D 1 1.00000 -2957.19536 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 6.6572 4.2444 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1584 2.9074 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 1.8736 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8473 5.1802 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 0.5880 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 2.0172 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -0.5378 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 0.8831 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -0.3831 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 -1.9329 -0.0768 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 4.3894 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 4.4249 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 6.2217 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5375 5.0342 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3909 4.9964 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9158 0.4943 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 2.9970 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 -1.5300 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 0.9940 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 9 10 1 0 3 5 1 0 5 7 2 0 7 9 1 0 9 8 2 0 8 6 1 0 3 6 2 0 1 11 1 0 1 12 1 0 4 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 8 19 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. > 2013-06-20 > 588-96-5 > Benzene, 1-bromo-4-ethoxy- Phenetole, p-bromo- 1-Bromo-4-ethoxybenzene 4-Bromoethoxybenzene > B3LYP/6-31G* > 3.0064 debye > -2957.19535661 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.1043 0.3270 115.6140 1.5065 126.2541 0.5452 129.4477 0.6837 245.3211 1.5767 249.9771 0.2045 260.0663 0.5266 325.1807 2.1116 392.0239 0.2692 429.0821 0.0006 461.5857 0.3414 521.3415 8.0675 638.7681 14.3139 648.8371 20.4150 717.1367 0.0094 816.1705 11.2534 818.1388 1.1796 841.9412 28.5137 851.0792 14.5484 945.1613 9.7418 953.1817 0.1715 969.9743 0.0004 1021.1715 22.7156 1076.7895 59.7221 1093.1016 24.1759 1138.3496 4.2868 1153.9234 25.4395 1195.6427 4.2384 1206.4029 31.3578 1293.2450 340.8286 1315.3016 0.3729 1336.8719 1.5796 1346.3759 58.2100 1421.5663 16.7590 1449.6002 26.1533 1454.8191 16.1065 1514.9723 5.4269 1530.2197 23.8841 1536.8918 165.6897 1556.7754 3.8129 1629.0978 13.0832 1655.3719 38.6922 3015.4351 31.1764 3053.1048 37.3886 3064.0928 19.3053 3135.7609 23.0629 3142.1577 27.0078 3211.8452 4.7694 3216.5217 2.9970 3227.2337 4.6924 3233.7481 7.6909 > 4.67016 GHz 0.31772 GHz 0.29860 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$