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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

MP2/6-31G*

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' 3771 3556   216 A'   3340  
2 A' 3683 3473   244 A'   3229  
3 A' 3630 3423   823 A'   2600 hydrogen bonded
4 A' 1838 1734   -7 A'   1741  
5 A' 1814 1711   24 A'   1687  
6 A' 1635 1542   -53 A'   1595  
7 A' 1471 1387   -83 A'   1470  
8 A' 1352 1275   -85 A'   1360  
9 A' 1209 1140   -101 A'   1241  
10 A' 1113 1049   -35 A'   1084  
11 A' 794 749   -82 A'   831  
12 A' 608 574   -113 A'   687  
13 A' 537 506   -50 A'   556  
14 A' 422 398   -57 A'   455  
15 A' 276 260   -68 A'   328  
16 A" 805 759   -225 A"   984  
17 A" 695 656   -159 A"   815  
18 A" 643 607   -138 A"   745  
19 A" 429 404   -77 A"   481  
20 A" 274 258   -57 A"   315  
21 A" 55 52   -110 A"   162  
The calculated vibrational frequencies were scaled by 0.943

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.