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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

mPW1PW91/6-31G**

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' 3822 3637   297 A'   3340  
2 A' 3797 3613   384 A'   3229  
3 A' 3647 3471   871 A'   2600 hydrogen bonded
4 A' 1879 1788   47 A'   1741  
5 A' 1859 1769   82 A'   1687  
6 A' 1616 1538   -57 A'   1595  
7 A' 1462 1391   -79 A'   1470  
8 A' 1344 1278   -82 A'   1360  
9 A' 1216 1157   -84 A'   1241  
10 A' 1110 1056   -28 A'   1084  
11 A' 794 755   -76 A'   831  
12 A' 615 585   -102 A'   687  
13 A' 535 509   -47 A'   556  
14 A' 417 397   -58 A'   455  
15 A' 270 257   -71 A'   328  
16 A" 830 790   -194 A"   984  
17 A" 691 657   -158 A"   815  
18 A" 643 612   -133 A"   745  
19 A" 442 421   -60 A"   481  
20 A" 347 330   15 A"   315  
21 A" 72 69   -93 A"   162  
The calculated vibrational frequencies were scaled by 0.9515

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.