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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3091 11 A1 3080  
2 A1 1566 -1514 A1 3080  
3 A1 1477 -1573 A1 3050  
4 A1 1190 -398 A1 1588  
5 A1 1151 -329 A1 1480  
6 A1 1069 -279 A1 1348  
7 A1 1018 -158 A1 1176  
8 A1 998 -110 A1 1108  
9 A1 765 -256 A1 1021  
10 A1 655 -347 A1 1002  
11 A1 391 -460 A1 851  
12 A2 1011 331 A1 680  
13 A2 863 464 A1 399  
14 A2 426 -549 A2 975  
15 A2 83 -755 A2 838  
16 B1 1031 632 A2 399  
17 B1 975   A2   internal rotation
18 B1 790 -208 B1 998  
19 B1 709 -227 B1 936  
20 B1 642 -149 B1 791  
21 B1 443 -261 B1 704  
22 B1 177 -498 B1 675  
23 B2 3147 2722 B1 425  
24 B2 3104 2924 B1 180  
25 B2 1575 -1505 B2 3080  
26 B2 1463 -1617 B2 3080  
27 B2 1331 -281 B2 1612  
28 B2 1303 -222 B2 1525  
29 B2 1291 -169 B2 1460  
30 B2 1187 -129 B2 1316  
31 B2 1074 -234 B2 1308  
32 B2 629 -533 B2 1162  
33 B2 481 -588 B2 1069  
34 B2 252 -361 B2 613  
35 A1 3148 2617 B2 531  
36 A1 3114 2849 B2 265  
The calculated vibrational frequencies were scaled by 0.9649

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.