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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

MP2=FULL/3-21G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3514 174 A' 3340  
2 A' 3380 151 A' 3229  
3 A' 3322 722 A' 2600 hydrogen bonded
4 A' 1655 -86 A' 1741  
5 A' 1617 -70 A' 1687  
6 A' 1578 -17 A' 1595  
7 A' 1352 -118 A' 1470  
8 A' 1262 -98 A' 1360  
9 A' 1068 -173 A' 1241  
10 A' 1043 -41 A' 1084  
11 A' 702 -129 A' 831  
12 A' 576 -111 A' 687  
13 A' 509 -47 A' 556  
14 A' 403 -52 A' 455  
15 A' 255 -73 A' 328  
16 A" 795 -189 A" 984  
17 A" 634 -181 A" 815  
18 A" 607 -138 A" 745  
19 A" 549 68 A" 481  
20 A" 409 94 A" 315  
21 A" 109 -53 A" 162  
The calculated vibrational frequencies were scaled by 0.948

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.