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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

MP2/6-311G*

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' 3803 3614   274 A'   3340  
2 A' 3770 3583   354 A'   3229  
3 A' 3660 3478   878 A'   2600 hydrogen bonded
4 A' 1834 1743   2 A'   1741  
5 A' 1810 1720   33 A'   1687  
6 A' 1664 1581   -14 A'   1595  
7 A' 1456 1384   -86 A'   1470  
8 A' 1348 1281   -79 A'   1360  
9 A' 1216 1156   -85 A'   1241  
10 A' 1114 1059   -25 A'   1084  
11 A' 792 753   -78 A'   831  
12 A' 616 586   -101 A'   687  
13 A' 537 510   -46 A'   556  
14 A' 422 401   -54 A'   455  
15 A' 274 260   -68 A'   328  
16 A" 836 794   -190 A"   984  
17 A" 693 658   -157 A"   815  
18 A" 635 603   -142 A"   745  
19 A" 429 408   -73 A"   481  
20 A" 158 150   -165 A"   315  
21 A" 64i 61i   -223 A"   162  
The calculated vibrational frequencies were scaled by 0.9503

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.