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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

CID/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' 3896 3598   258 A'   3340  
2 A' 3892 3595   366 A'   3229  
3 A' 3759 3472   872 A'   2600 hydrogen bonded
4 A' 1978 1827   86 A'   1741  
5 A' 1950 1801   114 A'   1687  
6 A' 1715 1584   -11 A'   1595  
7 A' 1548 1430   -40 A'   1470  
8 A' 1411 1304   -56 A'   1360  
9 A' 1289 1190   -51 A'   1241  
10 A' 1172 1082   -2 A'   1084  
11 A' 838 774   -57 A'   831  
12 A' 645 595   -92 A'   687  
13 A' 563 520   -36 A'   556  
14 A' 441 408   -47 A'   455  
15 A' 288 266   -62 A'   328  
16 A" 868 801   -183 A"   984  
17 A" 705 652   -163 A"   815  
18 A" 650 600   -145 A"   745  
19 A" 459 424   -57 A"   481  
20 A" 318 294   -21 A"   315  
21 A" 53 49   -113 A"   162  
The calculated vibrational frequencies were scaled by 0.9237

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.