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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3118 38 A1 3080  
2 A1 3100 20 A1 3080  
3 A1 3088 38 A1 3050  
4 A1 1532 -56 A1 1588  
5 A1 1411 -69 A1 1480  
6 A1 1097 -251 A1 1348  
7 A1 1092 -84 A1 1176  
8 A1 1007 -101 A1 1108  
9 A1 958 -63 A1 1021  
10 A1 941 -61 A1 1002  
11 A1 694 -157 A1 851  
12 A1 571 -109 A1 680  
13 A1 302 -97 A1 399  
14 A2 914 -61 A2 975  
15 A2 799 -39 A2 838  
16 A2 376 -23 A2 399  
17 A2 58   A2   internal rotation
18 B1 931 -67 B1 998  
19 B1 865 -71 B1 936  
20 B1 702 -89 B1 791  
21 B1 645 -59 B1 704  
22 B1 532 -143 B1 675  
23 B1 382 -43 B1 425  
24 B1 140 -40 B1 180  
25 B2 3108 28 B2 3080  
26 B2 3092 12 B2 3080  
27 B2 1553 -59 B2 1612  
28 B2 1418 -107 B2 1525  
29 B2 1383 -77 B2 1460  
30 B2 1261 -55 B2 1316  
31 B2 1220 -88 B2 1308  
32 B2 1107 -55 B2 1162  
33 B2 996 -73 B2 1069  
34 B2 572 -41 B2 613  
35 B2 425 -106 B2 531  
36 B2 150 -115 B2 265  
The calculated vibrational frequencies were scaled by 0.9136

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.