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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

CCD/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' 3705 3602   262 A'   3340  
2 A' 3575 3476   247 A'   3229  
3 A' 3548 3450   850 A'   2600 hydrogen bonded
4 A' 1810 1760   19 A'   1741  
5 A' 1791 1742   55 A'   1687  
6 A' 1696 1649   54 A'   1595  
7 A' 1447 1407   -63 A'   1470  
8 A' 1345 1307   -53 A'   1360  
9 A' 1155 1123   -118 A'   1241  
10 A' 1123 1092   8 A'   1084  
11 A' 754 733   -98 A'   831  
12 A' 619 601   -86 A'   687  
13 A' 543 528   -28 A'   556  
14 A' 430 418   -37 A'   455  
15 A' 273 265   -63 A'   328  
16 A" 839 816   -168 A"   984  
17 A" 648 630   -185 A"   815  
18 A" 616 599   -146 A"   745  
19 A" 569 553   72 A"   481  
20 A" 432 420   105 A"   315  
21 A" 112 109   -53 A"   162  
The calculated vibrational frequencies were scaled by 0.9723

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.