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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' 3576 3543   203 A'   3340  
2 A' 3421 3390   161 A'   3229  
3 A' 3342 3311   711 A'   2600 hydrogen bonded
4 A' 1732 1716   -25 A'   1741  
5 A' 1692 1676   -11 A'   1687  
6 A' 1572 1557   -38 A'   1595  
7 A' 1371 1358   -112 A'   1470  
8 A' 1282 1270   -90 A'   1360  
9 A' 1084 1075   -166 A'   1241  
10 A' 1073 1063   -21 A'   1084  
11 A' 719 713   -118 A'   831  
12 A' 579 574   -113 A'   687  
13 A' 515 511   -45 A'   556  
14 A' 405 401   -54 A'   455  
15 A' 252 250   -78 A'   328  
16 A" 827 820   -164 A"   984  
17 A" 673 667   -148 A"   815  
18 A" 671 665   -80 A"   745  
19 A" 600 594   113 A"   481  
20 A" 417 413   98 A"   315  
21 A" 118 117   -45 A"   162  
The calculated vibrational frequencies were scaled by 0.9909

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.