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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B1B95/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' 3789 3628   288 A'   3340  
2 A' 3713 3555   326 A'   3229  
3 A' 3630 3476   876 A'   2600 hydrogen bonded
4 A' 1738 1664   -77 A'   1741  
5 A' 1697 1625   -62 A'   1687  
6 A' 1637 1567   -28 A'   1595  
7 A' 1429 1368   -102 A'   1470  
8 A' 1315 1259   -101 A'   1360  
9 A' 1120 1072   -169 A'   1241  
10 A' 1106 1059   -25 A'   1084  
11 A' 772 739   -92 A'   831  
12 A' 585 561   -126 A'   687  
13 A' 522 500   -56 A'   556  
14 A' 417 399   -56 A'   455  
15 A' 269 257   -71 A'   328  
16 A" 806 772   -212 A"   984  
17 A" 695 666   -149 A"   815  
18 A" 642 615   -130 A"   745  
19 A" 617 591   110 A"   481  
20 A" 415 398   83 A"   315  
21 A" 71 68   -94 A"   162  
The calculated vibrational frequencies were scaled by 0.9575

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.