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

Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3594 254 A' 3340  
2 A' 3451 222 A' 3229  
3 A' 3399 799 A' 2600 hydrogen bonded
4 A' 1811 70 A' 1741  
5 A' 1744 57 A' 1687  
6 A' 1530 -65 A' 1595  
7 A' 1407 -63 A' 1470  
8 A' 1313 -47 A' 1360  
9 A' 1182 -59 A' 1241  
10 A' 1064 -20 A' 1084  
11 A' 782 -49 A' 831  
12 A' 613 -74 A' 687  
13 A' 530 -26 A' 556  
14 A' 390 -65 A' 455  
15 A' 261 -67 A' 328  
16 A" 809 -175 A" 984  
17 A" 753 -62 A" 815  
18 A" 648 -97 A" 745  
19 A" 451 -30 A" 481  
20 A" 343 28 A" 315  
21 A" 121 -41 A" 162  
The calculated vibrational frequencies were scaled by 0.97

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.