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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

PBEPBE/3-21G*

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' 3577 3411   71 A'   3340  
2 A' 3420 3261   32 A'   3229  
3 A' 3340 3185   585 A'   2600 hydrogen bonded
4 A' 1733 1652   -89 A'   1741  
5 A' 1692 1613   -74 A'   1687  
6 A' 1572 1498   -97 A'   1595  
7 A' 1371 1307   -163 A'   1470  
8 A' 1281 1222   -138 A'   1360  
9 A' 1085 1034   -207 A'   1241  
10 A' 1073 1023   -61 A'   1084  
11 A' 719 685   -146 A'   831  
12 A' 579 552   -135 A'   687  
13 A' 515 491   -65 A'   556  
14 A' 405 386   -69 A'   455  
15 A' 252 240   -88 A'   328  
16 A" 827 788   -196 A"   984  
17 A" 674 642   -173 A"   815  
18 A" 671 640   -105 A"   745  
19 A" 599 571   90 A"   481  
20 A" 416 397   82 A"   315  
21 A" 118 113   -49 A"   162  
The calculated vibrational frequencies were scaled by 0.9535

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.