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

Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3595 255 A' 3340  
2 A' 3450 221 A' 3229  
3 A' 3388 788 A' 2600 hydrogen bonded
4 A' 1689 -52 A' 1741  
5 A' 1643 -44 A' 1687  
6 A' 1567 -28 A' 1595  
7 A' 1350 -120 A' 1470  
8 A' 1225 -135 A' 1360  
9 A' 1122 -119 A' 1241  
10 A' 1061 -23 A' 1084  
11 A' 742 -89 A' 831  
12 A' 583 -104 A' 687  
13 A' 518 -38 A' 556  
14 A' 379 -76 A' 455  
15 A' 251 -77 A' 328  
16 A" 775 -209 A" 984  
17 A" 691 -124 A" 815  
18 A" 670 -75 A" 745  
19 A" 619 138 A" 481  
20 A" 420 105 A" 315  
21 A" 115 -47 A" 162  
The calculated vibrational frequencies were scaled by 0.9612

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.