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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B3LYP/cc-pVTZ

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' 3738 3613   273 A'   3340  
2 A' 3723 3598   369 A'   3229  
3 A' 3587 3467   867 A'   2600 hydrogen bonded
4 A' 1807 1747   6 A'   1741  
5 A' 1795 1735   48 A'   1687  
6 A' 1598 1545   -50 A'   1595  
7 A' 1411 1364   -106 A'   1470  
8 A' 1315 1272   -88 A'   1360  
9 A' 1181 1142   -99 A'   1241  
10 A' 1095 1059   -25 A'   1084  
11 A' 772 746   -85 A'   831  
12 A' 613 593   -94 A'   687  
13 A' 525 507   -49 A'   556  
14 A' 413 399   -56 A'   455  
15 A' 270 261   -67 A'   328  
16 A" 837 809   -175 A"   984  
17 A" 673 650   -165 A"   815  
18 A" 629 608   -137 A"   745  
19 A" 437 422   -59 A"   481  
20 A" 331 320   5 A"   315  
21 A" 65 63   -99 A"   162  
The calculated vibrational frequencies were scaled by 0.9666

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.