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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B1B95/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3695 3529   189 A'   3340  
2 A' 3552 3391   162 A'   3229  
3 A' 3528 3369   769 A'   2600 hydrogen bonded
4 A' 1812 1730   -11 A'   1741  
5 A' 1780 1700   13 A'   1687  
6 A' 1637 1563   -32 A'   1595  
7 A' 1430 1365   -105 A'   1470  
8 A' 1337 1277   -83 A'   1360  
9 A' 1139 1087   -154 A'   1241  
10 A' 1115 1065   -19 A'   1084  
11 A' 755 721   -110 A'   831  
12 A' 604 577   -110 A'   687  
13 A' 537 512   -44 A'   556  
14 A' 417 398   -57 A'   455  
15 A' 257 245   -83 A'   328  
16 A" 864 825   -159 A"   984  
17 A" 698 666   -149 A"   815  
18 A" 675 645   -100 A"   745  
19 A" 632 604   123 A"   481  
20 A" 438 418   103 A"   315  
21 A" 121 116   -46 A"   162  
The calculated vibrational frequencies were scaled by 0.9549

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.