Benzene, (azidomethyl)- NIST 06201314153D 1 1.00000 -435.14493 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.2778 2.0400 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 0.8629 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 1.9855 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 0.7517 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -0.4246 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3394 -0.3674 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 0.9240 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3316 1.3191 -0.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3212 0.5389 -1.8813 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3974 -0.0988 -2.8263 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7849 3.0001 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 2.9049 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 0.7100 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.3872 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 -1.2869 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6802 1.6905 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8196 -0.0375 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 3 0 1 2 1 0 2 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 11 1 0 3 12 1 0 4 13 1 0 5 14 1 0 6 15 1 0 7 16 1 0 7 17 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 > 622-79-7 > Benzene, (azidomethyl)- Toluene, α-azido- (Azidomethyl)benzene Benzyl azide > B3LYP/6-31G* > 2.4748 debye > -435.144926409 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.2414 0.3556 40.7443 0.0993 143.1870 3.4870 194.1884 1.7496 321.4603 2.9058 345.3083 1.2235 415.7539 0.2106 490.9804 2.9909 575.3458 0.9184 579.5270 21.4098 635.4511 0.0161 683.9032 21.0861 714.4914 33.7397 765.8585 23.4030 827.0692 3.3329 860.3410 0.0387 896.7669 26.1309 932.4960 1.0991 968.2124 0.0347 990.3165 5.6167 999.5850 0.0464 1019.2250 0.7545 1057.9974 1.1639 1118.3753 2.2558 1194.1780 0.0399 1214.1082 0.7055 1228.3949 5.8793 1244.7576 0.6763 1311.0062 150.6546 1363.3179 7.4113 1371.2447 5.6932 1396.1341 10.5047 1502.6000 6.8442 1522.4315 3.6120 1546.5539 4.4831 1646.2536 0.8987 1664.8575 0.3499 2255.8315 448.7679 3049.9728 38.3582 3130.9345 11.1983 3177.9370 7.2271 3183.2349 1.4743 3192.3980 8.7244 3201.7580 33.9673 3212.0769 16.8807 > 2.72670 GHz 0.85670 GHz 0.79386 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$