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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B3PW91/6-31G(2df,p)

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' 3778 3632   292 A'   3340  
2 A' 3767 3622   393 A'   3229  
3 A' 3621 3481   881 A'   2600 hydrogen bonded
4 A' 1850 1779   38 A'   1741  
5 A' 1834 1763   76 A'   1687  
6 A' 1591 1529   -66 A'   1595  
7 A' 1435 1380   -90 A'   1470  
8 A' 1325 1273   -87 A'   1360  
9 A' 1194 1148   -93 A'   1241  
10 A' 1094 1052   -32 A'   1084  
11 A' 782 751   -80 A'   831  
12 A' 609 585   -102 A'   687  
13 A' 527 507   -49 A'   556  
14 A' 412 396   -59 A'   455  
15 A' 266 256   -72 A'   328  
16 A" 846 814   -170 A"   984  
17 A" 688 662   -153 A"   815  
18 A" 644 619   -126 A"   745  
19 A" 442 425   -56 A"   481  
20 A" 322 310   -5 A"   315  
21 A" 73 70   -92 A"   162  
The calculated vibrational frequencies were scaled by 0.9614

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.