return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

PBEPBE/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' 3640 3615   275 A'   3340  
2 A' 3619 3594   365 A'   3229  
3 A' 3498 3474   874 A'   2600 hydrogen bonded
4 A' 1752 1740   -1 A'   1741  
5 A' 1736 1724   37 A'   1687  
6 A' 1530 1520   -75 A'   1595  
7 A' 1362 1353   -117 A'   1470  
8 A' 1275 1266   -94 A'   1360  
9 A' 1136 1128   -113 A'   1241  
10 A' 1054 1047   -37 A'   1084  
11 A' 746 741   -90 A'   831  
12 A' 588 584   -103 A'   687  
13 A' 504 501   -55 A'   556  
14 A' 397 394   -61 A'   455  
15 A' 258 256   -72 A'   328  
16 A" 801 795   -189 A"   984  
17 A" 666 661   -154 A"   815  
18 A" 626 622   -123 A"   745  
19 A" 416 413   -68 A"   481  
20 A" 306 304   -11 A"   315  
21 A" 65 65   -97 A"   162  
The calculated vibrational frequencies were scaled by 0.9931

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.