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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

MP2/6-31G

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' 3754 3592   252 A'   3340  
2 A' 3608 3452   223 A'   3229  
3 A' 3590 3435   835 A'   2600 hydrogen bonded
4 A' 1726 1652   -89 A'   1741  
5 A' 1668 1596   -91 A'   1687  
6 A' 1648 1577   -18 A'   1595  
7 A' 1442 1379   -91 A'   1470  
8 A' 1341 1283   -77 A'   1360  
9 A' 1134 1085   -156 A'   1241  
10 A' 1106 1058   -26 A'   1084  
11 A' 765 732   -99 A'   831  
12 A' 605 579   -108 A'   687  
13 A' 532 509   -47 A'   556  
14 A' 422 404   -51 A'   455  
15 A' 277 265   -63 A'   328  
16 A" 763 730   -254 A"   984  
17 A" 658 630   -185 A"   815  
18 A" 610 584   -161 A"   745  
19 A" 565 541   60 A"   481  
20 A" 411 394   79 A"   315  
21 A" 69 66   -96 A"   162  
The calculated vibrational frequencies were scaled by 0.9568

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.