Benzene, (2-phenoxyethyl)- NIST 06261315303D 1 1.00000 -617.14037 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 0 0 0 0 0 0999 V2000 6.0168 1.8010 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 0.4458 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 2.3151 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -0.4183 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 0.1113 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -1.8952 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 1.4657 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -2.6936 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 -4.0585 0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -4.9848 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 -5.7289 2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -7.0427 2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -4.6939 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 -7.3237 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -6.3065 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3978 2.4556 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 0.0534 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 3.3708 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -0.5434 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 -2.3029 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 -2.0602 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 1.8579 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -2.3280 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 -2.5829 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -5.4943 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -7.8392 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -3.6793 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -8.3437 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1898 -6.5068 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 16 1 0 0 0 2 4 2 0 0 0 2 17 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 5 19 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 3 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 15 2 0 0 0 11 13 2 0 0 0 11 25 1 0 0 0 12 11 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 12 2 0 0 0 14 28 1 0 0 0 15 14 1 0 0 0 15 29 1 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. > 2013-06-26 > 40515-89-7 > Benzene, (2-phenoxyethyl)- 2-Phenethyl phenyl ether > B3LYP/6-31G* > 1.2949 debye > -617.140365004 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.0099 0.0356 29.1731 0.0008 49.3023 0.0150 68.7873 0.4873 143.3982 2.4828 148.4803 0.0530 225.6669 0.5718 241.9366 0.4524 311.2016 2.5408 347.7567 0.4131 417.7934 0.0003 424.1888 0.0145 448.1832 0.8043 512.5162 5.0976 520.9267 4.2225 578.6529 12.1324 620.3657 3.8311 630.4249 0.2253 636.8013 0.0181 702.6577 10.4463 716.8226 25.7478 766.2563 52.0677 770.5429 21.8665 809.2661 5.6070 816.5478 0.5889 835.8240 0.0006 862.3897 0.0012 864.9976 13.8880 893.3145 6.4091 925.7578 2.3774 955.5400 0.0313 966.9739 0.0064 981.6701 0.2348 995.9282 0.0639 1013.4104 0.7596 1018.5803 1.4346 1051.8001 5.6244 1054.8561 0.0353 1059.1307 1.8827 1069.4175 94.3504 1082.7346 16.8708 1115.5652 10.4417 1125.9100 5.1557 1188.9715 3.6786 1193.0433 0.0206 1207.8738 19.8135 1214.4348 0.5451 1230.4826 0.5358 1231.8045 5.1955 1289.4338 381.2199 1322.3926 0.0010 1331.6419 2.0965 1351.2244 27.9674 1360.6637 0.0285 1370.5537 0.5291 1372.3549 15.4429 1435.8484 36.9949 1501.9746 5.3360 1505.2169 0.9333 1522.2484 5.1794 1541.2846 116.7781 1547.5206 6.7900 1556.3756 16.5827 1644.2713 0.9570 1644.5211 22.8519 1665.4256 88.9356 1666.6738 5.5338 3015.1790 24.2534 3055.2422 21.6804 3061.5860 24.0907 3107.0487 22.9639 3173.6291 10.4858 3174.9267 6.1391 3182.8213 2.6635 3187.8130 7.2744 3190.5824 16.0650 3197.3032 39.2611 3207.0431 34.8978 3209.1871 21.8184 3215.7029 13.2542 3225.8236 8.5509 > 2.03279 GHz 0.20782 GHz 0.20236 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$