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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B97D3/3-21G

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' 3612 3550   210 A'   3340  
2 A' 3462 3403   174 A'   3229  
3 A' 3392 3334   734 A'   2600 hydrogen bonded
4 A' 1729 1700   -41 A'   1741  
5 A' 1694 1665   -22 A'   1687  
6 A' 1600 1573   -22 A'   1595  
7 A' 1372 1349   -121 A'   1470  
8 A' 1287 1265   -95 A'   1360  
9 A' 1088 1069   -172 A'   1241  
10 A' 1072 1054   -30 A'   1084  
11 A' 714 702   -129 A'   831  
12 A' 586 576   -111 A'   687  
13 A' 516 507   -49 A'   556  
14 A' 409 402   -53 A'   455  
15 A' 262 257   -71 A'   328  
16 A" 831 817   -167 A"   984  
17 A" 673 661   -154 A"   815  
18 A" 655 644   -101 A"   745  
19 A" 599 589   108 A"   481  
20 A" 419 412   97 A"   315  
21 A" 112 110   -52 A"   162  
The calculated vibrational frequencies were scaled by 0.983

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.