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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B3LYP/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' 3751 3604   264 A'   3340  
2 A' 3748 3601   372 A'   3229  
3 A' 3604 3462   862 A'   2600 hydrogen bonded
4 A' 1839 1767   26 A'   1741  
5 A' 1821 1749   62 A'   1687  
6 A' 1604 1541   -54 A'   1595  
7 A' 1431 1375   -95 A'   1470  
8 A' 1324 1272   -88 A'   1360  
9 A' 1196 1149   -92 A'   1241  
10 A' 1100 1056   -28 A'   1084  
11 A' 778 748   -83 A'   831  
12 A' 610 586   -101 A'   687  
13 A' 528 507   -49 A'   556  
14 A' 415 399   -56 A'   455  
15 A' 271 260   -68 A'   328  
16 A" 816 784   -200 A"   984  
17 A" 684 657   -158 A"   815  
18 A" 637 612   -133 A"   745  
19 A" 434 417   -64 A"   481  
20 A" 325 312   -3 A"   315  
21 A" 70 67   -95 A"   162  
The calculated vibrational frequencies were scaled by 0.9608

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.