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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

MP2/CEP-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' 3767 3576   236 A'   3340  
2 A' 3712 3524   295 A'   3229  
3 A' 3618 3435   835 A'   2600 hydrogen bonded
4 A' 1811 1719   -22 A'   1741  
5 A' 1785 1695   8 A'   1687  
6 A' 1622 1540   -55 A'   1595  
7 A' 1449 1376   -94 A'   1470  
8 A' 1326 1259   -101 A'   1360  
9 A' 1200 1140   -101 A'   1241  
10 A' 1089 1034   -50 A'   1084  
11 A' 785 745   -86 A'   831  
12 A' 598 568   -119 A'   687  
13 A' 524 497   -59 A'   556  
14 A' 412 391   -64 A'   455  
15 A' 264 251   -77 A'   328  
16 A" 813 772   -212 A"   984  
17 A" 682 647   -168 A"   815  
18 A" 630 598   -147 A"   745  
19 A" 425 404   -77 A"   481  
20 A" 205 194   -121 A"   315  
21 A" 27 25   -137 A"   162  
The calculated vibrational frequencies were scaled by 0.9494

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.