1,1'-Biphenyl, 4-nitro- NIST 06201314153D 1 1.00000 -667.80844 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 7.2504 3.0162 -0.9778 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 3.9843 -1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4247 2.9271 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 1.8899 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 0.7800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 1.9575 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 -0.2814 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 0.8864 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 -0.2519 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -1.3901 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 -1.1709 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -2.7148 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -2.2405 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -3.7842 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -3.5514 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.7678 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 2.8325 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 -1.1366 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 0.9201 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 -0.1540 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -2.9085 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -2.0488 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -4.8012 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -4.3852 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 9 10 1 0 4 5 1 0 5 7 2 0 7 9 1 0 9 8 2 0 8 6 1 0 4 6 2 0 10 11 1 0 11 13 2 0 13 15 1 0 15 14 2 0 14 12 1 0 10 12 2 0 5 16 1 0 6 17 1 0 7 18 1 0 8 19 1 0 11 20 1 0 12 21 1 0 13 22 1 0 14 23 1 0 15 24 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 > 92-93-3 > 1,1'-Biphenyl, 4-nitro- Biphenyl, 4-nitro- 1-Nitro-4-phenylbenzene 4-(4-Nitrophenyl)benzene > B3LYP/6-31G* > 5.5148 debye > -667.808443861 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.9223 0.0598 56.0080 0.8552 81.8383 0.1688 97.4504 0.6830 171.7509 3.0101 239.2204 1.5308 250.6995 0.0195 316.0501 0.5199 393.4087 0.0151 416.9544 0.7214 426.2101 0.1155 471.5588 7.0416 494.0240 4.2745 541.0401 1.7186 554.5371 0.6931 631.1092 0.0427 648.3588 0.0021 665.3965 0.2889 709.1180 14.0412 714.3199 13.0816 753.9438 54.8277 764.8745 11.2593 787.5163 13.8708 855.6656 0.4246 861.2416 1.5340 867.9738 47.4666 879.2397 24.6541 936.5417 1.0087 973.0343 1.0009 985.7481 0.1254 994.2745 0.5369 1001.0421 0.0914 1017.4297 2.0266 1025.6383 4.3688 1041.0224 0.0732 1069.6444 0.8763 1116.1769 3.8606 1134.5542 61.8123 1140.6643 6.5992 1195.4557 0.0146 1213.9346 0.2093 1223.3639 5.8356 1313.5986 9.4553 1317.0368 0.2863 1343.2248 0.1183 1360.2166 1.7392 1377.4166 5.6780 1394.9063 509.6540 1446.7584 7.7130 1498.2000 5.7405 1531.7569 22.0949 1554.7099 0.0534 1608.5585 83.6627 1636.8277 26.0177 1653.9083 65.5011 1662.4415 5.2867 1665.9228 96.5866 3185.5275 3.5306 3191.4236 1.1360 3200.1421 16.1081 3205.9405 19.9438 3211.2238 3.6718 3212.0584 12.9056 3215.3748 20.8394 3251.4022 0.6044 3252.1334 0.8008 > 2.34287 GHz 0.25929 GHz 0.23813 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$