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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

G4

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' 3747 3747   407 A'   3340  
2 A' 3744 3744   515 A'   3229  
3 A' 3602 3602   1002 A'   2600 hydrogen bonded
4 A' 1833 1833   92 A'   1741  
5 A' 1818 1818   131 A'   1687  
6 A' 1594 1594   -1 A'   1595  
7 A' 1423 1423   -47 A'   1470  
8 A' 1318 1318   -42 A'   1360  
9 A' 1187 1187   -54 A'   1241  
10 A' 1095 1095   11 A'   1084  
11 A' 776 776   -55 A'   831  
12 A' 609 609   -78 A'   687  
13 A' 526 526   -30 A'   556  
14 A' 414 414   -41 A'   455  
15 A' 269 269   -59 A'   328  
16 A" 841 841   -143 A"   984  
17 A" 683 683   -132 A"   815  
18 A" 640 640   -105 A"   745  
19 A" 440 440   -41 A"   481  
20 A" 312 312   -3 A"   315  
21 A" 72 72   -90 A"   162  
The calculated vibrational frequencies were scaled by 1

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.