1H-Isoindole-1,3(2H)-dione, 2-(4-bromobutyl)- NIST 11071316233D 1 1.00000 -3241.45705 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 -4.1350 -1.4870 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -1.7775 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 -0.7188 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 -1.3098 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -0.5512 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 -0.2611 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 0.0806 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 0.5668 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 0.7328 0.4849 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 1.0222 -1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 1.4764 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 0.0661 2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 0.6037 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 1.4131 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 0.5419 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 1.5796 -0.0417 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 -1.8643 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -2.3754 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 -0.4864 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -1.5285 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 2.2960 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 1.8972 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -0.2273 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 0.1689 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 2.2478 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 1.8513 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 -0.2700 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 0.1338 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 7 12 2 0 8 10 2 0 9 11 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 9 8 1 0 8 6 1 0 6 3 1 0 3 1 2 0 1 2 1 0 2 4 2 0 4 5 1 0 6 5 2 0 5 7 1 0 9 7 1 0 1 17 1 0 2 18 1 0 3 19 1 0 4 20 1 0 11 21 1 0 11 22 1 0 13 23 1 0 13 24 1 0 14 25 1 0 14 26 1 0 15 27 1 0 15 28 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. > 2013-11-07 > 5394-18-3 > 1H-Isoindole-1,3(2H)-dione, 2-(4-bromobutyl)- Phthalimide, N-(4-bromobutyl)- 1-Phthalimido-4-bromobutane 2-(4-Bromobutyl)-1H-isoindole-1,3(2H)-dione > B3LYP/6-31G* > 4.6141 debye > -3241.45705174 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.5571 0.0981 29.6543 0.2675 38.0502 1.2328 100.2549 3.0749 100.9344 1.5386 115.3863 2.9445 132.5707 0.6492 140.9825 0.0002 176.3835 2.4668 236.2595 0.0038 236.9018 0.0086 280.2869 2.4365 316.4871 11.6659 353.0570 14.3548 394.7200 7.3459 423.2663 2.2172 469.2258 0.0064 535.9292 9.4726 555.5937 3.6519 625.1261 11.6319 647.3323 29.8853 679.8320 0.0142 702.2076 0.4319 721.3182 40.7748 730.4234 26.3217 748.8207 5.3468 773.5739 0.0159 786.8259 0.0106 800.3211 10.1659 863.0152 1.2225 910.4756 0.0875 918.3159 20.1248 970.7360 0.7988 982.0829 18.2960 1006.1619 0.0001 1032.8741 4.2064 1041.7863 1.9630 1047.2402 8.3355 1048.0363 21.1688 1086.7891 1.4781 1096.6593 45.7544 1104.5888 1.4825 1189.4202 6.2797 1197.1177 3.8036 1221.4814 12.3587 1241.2655 38.3516 1246.2214 10.7442 1313.5298 2.6589 1319.3948 9.8318 1320.0341 9.7466 1343.4660 0.1554 1387.0219 12.8702 1394.2009 210.5984 1397.5322 10.4462 1412.1962 251.6032 1439.8309 70.7570 1498.6959 30.1164 1509.4736 0.2181 1512.3187 6.6622 1513.8767 0.4208 1519.5002 1.7931 1534.5754 5.0624 1661.6675 3.4801 1664.4503 12.3110 1801.8058 523.8321 1849.6051 51.4735 3046.1966 2.9249 3056.4792 17.0051 3080.9721 0.3481 3086.4334 24.7489 3101.5628 19.1303 3113.9993 15.6342 3139.7373 7.7937 3178.5747 8.6829 3195.6189 1.9488 3208.6516 9.6870 3220.3781 6.2401 3223.7629 12.4080 > 1.35670 GHz 0.11201 GHz 0.10680 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$