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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

QCISD/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' 3760 3580   240 A'   3340  
2 A' 3702 3526   297 A'   3229  
3 A' 3627 3454   854 A'   2600 hydrogen bonded
4 A' 1869 1780   39 A'   1741  
5 A' 1838 1750   63 A'   1687  
6 A' 1647 1568   -27 A'   1595  
7 A' 1482 1411   -59 A'   1470  
8 A' 1362 1297   -63 A'   1360  
9 A' 1226 1168   -73 A'   1241  
10 A' 1123 1069   -15 A'   1084  
11 A' 798 760   -71 A'   831  
12 A' 614 584   -103 A'   687  
13 A' 538 512   -44 A'   556  
14 A' 424 403   -52 A'   455  
15 A' 277 263   -65 A'   328  
16 A" 808 770   -214 A"   984  
17 A" 684 652   -163 A"   815  
18 A" 634 604   -141 A"   745  
19 A" 431 410   -71 A"   481  
20 A" 248 236   -79 A"   315  
21 A" 40 38   -124 A"   162  
The calculated vibrational frequencies were scaled by 0.9523

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.