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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B3LYP/SDD

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' 3751 3606   266 A'   3340  
2 A' 3646 3505   276 A'   3229  
3 A' 3597 3458   858 A'   2600 hydrogen bonded
4 A' 1720 1653   -88 A'   1741  
5 A' 1682 1617   -70 A'   1687  
6 A' 1630 1567   -28 A'   1595  
7 A' 1404 1349   -121 A'   1470  
8 A' 1310 1259   -101 A'   1360  
9 A' 1113 1070   -171 A'   1241  
10 A' 1097 1055   -29 A'   1084  
11 A' 755 726   -105 A'   831  
12 A' 587 564   -123 A'   687  
13 A' 527 507   -49 A'   556  
14 A' 408 392   -63 A'   455  
15 A' 266 256   -72 A'   328  
16 A" 809 778   -206 A"   984  
17 A" 670 644   -171 A"   815  
18 A" 640 616   -129 A"   745  
19 A" 614 591   110 A"   481  
20 A" 418 402   87 A"   315  
21 A" 73 70   -92 A"   162  
The calculated vibrational frequencies were scaled by 0.9613

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.