Benzoic acid, 4-azido- NIST 11071316233D 1 1.00000 -584.39978 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 7.2649 2.8809 -0.9522 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 4.0101 -1.2286 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 1.8533 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 5.0895 -1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -1.2265 0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -1.4184 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 -0.3132 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 -2.6923 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 -0.4696 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 0.6011 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 0.9513 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 2.0262 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -2.6946 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 -1.4205 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9553 0.4893 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 1.0711 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 2.9966 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 3 0 5 6 2 0 6 7 1 0 6 8 1 0 3 10 1 0 10 9 2 0 9 7 1 0 7 11 2 0 11 12 1 0 3 12 2 0 8 13 1 0 9 14 1 0 10 15 1 0 11 16 1 0 12 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. > 2013-11-07 > 6427-66-3 > Benzoic acid, 4-azido- Benzoic acid, p-azido- 4-Azidobenzoic acid 4-Carboxyphenyl azide > B3LYP/6-31G* > 3.6022 debye > -584.399782634 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.9383 0.7387 73.7672 6.0306 114.0506 2.0284 122.7583 3.6587 204.5078 12.1561 287.8597 2.8060 325.8662 0.2074 388.4832 3.2845 423.1626 0.0974 479.4527 42.4859 493.9486 53.6642 527.4929 12.3550 542.5944 15.4711 555.4391 11.9440 648.0293 0.5689 677.3073 12.5200 695.2501 8.7559 762.4265 15.2163 767.1061 14.3403 842.6449 5.2762 848.0709 7.1211 862.8947 29.0711 962.2131 0.7316 985.9403 0.8963 1030.8039 6.2726 1109.4465 41.6709 1149.8779 4.6902 1165.3918 40.6045 1216.4777 38.1298 1225.2684 29.8539 1332.1434 490.3879 1348.2783 143.5699 1357.6553 48.6092 1376.8645 256.9030 1462.1084 14.0123 1553.6486 37.5536 1621.5789 10.5740 1662.2492 157.8251 1848.2955 297.6577 2267.8000 777.7827 3180.1516 15.2949 3200.9825 3.0369 3225.0331 3.1211 3230.9134 0.5424 3745.3079 21.3955 > 3.18682 GHz 0.44163 GHz 0.39028 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$