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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

B3PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3077 -3 A1 3080  
2 A1 1584 -1496 A1 3080  
3 A1 1454 -1596 A1 3050  
4 A1 1359 -229 A1 1588  
5 A1 1150 -330 A1 1480  
6 A1 1087 -261 A1 1348  
7 A1 1006 -170 A1 1176  
8 A1 976 -132 A1 1108  
9 A1 833 -188 A1 1021  
10 A1 667 -335 A1 1002  
11 A1 382 -469 A1 851  
12 A2 957 277 A1 680  
13 A2 822 423 A1 399  
14 A2 398 -577 A2 975  
15 A2 55 -783 A2 838  
16 B1 973 574 A2 399  
17 B1 921   A2   internal rotation
18 B1 773 -225 B1 998  
19 B1 689 -247 B1 936  
20 B1 657 -134 B1 791  
21 B1 425 -279 B1 704  
22 B1 164 -511 B1 675  
23 B2 3121 2696 B1 425  
24 B2 3089 2909 B1 180  
25 B2 1616 -1464 B2 3080  
26 B2 1569 -1511 B2 3080  
27 B2 1434 -178 B2 1612  
28 B2 1337 -188 B2 1525  
29 B2 1278 -182 B2 1460  
30 B2 1138 -178 B2 1316  
31 B2 1059 -249 B2 1308  
32 B2 595 -567 B2 1162  
33 B2 508 -561 B2 1069  
34 B2 246 -367 B2 613  
35 A1 3122 2591 B2 531  
36 A1 3097 2832 B2 265  
The calculated vibrational frequencies were scaled by 0.9601

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.