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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B3LYP/6-311G*

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' 3735 3609   269 A'   3340  
2 A' 3722 3597   368 A'   3229  
3 A' 3603 3481   881 A'   2600 hydrogen bonded
4 A' 1824 1762   21 A'   1741  
5 A' 1806 1745   58 A'   1687  
6 A' 1637 1582   -13 A'   1595  
7 A' 1418 1370   -100 A'   1470  
8 A' 1326 1281   -79 A'   1360  
9 A' 1201 1160   -81 A'   1241  
10 A' 1108 1070   -14 A'   1084  
11 A' 775 749   -82 A'   831  
12 A' 616 595   -92 A'   687  
13 A' 528 511   -45 A'   556  
14 A' 416 402   -53 A'   455  
15 A' 271 262   -66 A'   328  
16 A" 840 812   -172 A"   984  
17 A" 700 676   -139 A"   815  
18 A" 644 623   -122 A"   745  
19 A" 443 428   -53 A"   481  
20 A" 354 342   27 A"   315  
21 A" 72 69   -93 A"   162  
The calculated vibrational frequencies were scaled by 0.9663

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.