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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

mPW1PW91/cc-pVDZ

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' 3769 3612   272 A'   3340  
2 A' 3765 3608   379 A'   3229  
3 A' 3610 3459   859 A'   2600 hydrogen bonded
4 A' 1872 1794   53 A'   1741  
5 A' 1852 1774   87 A'   1687  
6 A' 1584 1518   -77 A'   1595  
7 A' 1451 1390   -80 A'   1470  
8 A' 1336 1280   -80 A'   1360  
9 A' 1218 1167   -74 A'   1241  
10 A' 1098 1052   -32 A'   1084  
11 A' 794 761   -70 A'   831  
12 A' 615 590   -97 A'   687  
13 A' 534 511   -45 A'   556  
14 A' 416 399   -56 A'   455  
15 A' 267 256   -72 A'   328  
16 A" 851 816   -168 A"   984  
17 A" 690 662   -153 A"   815  
18 A" 645 618   -127 A"   745  
19 A" 439 421   -60 A"   481  
20 A" 291 279   -36 A"   315  
21 A" 75 72   -90 A"   162  
The calculated vibrational frequencies were scaled by 0.9583

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.