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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

PBEPBE/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' 3667 3617   277 A'   3340  
2 A' 3632 3583   354 A'   3229  
3 A' 3515 3466   866 A'   2600 hydrogen bonded
4 A' 1784 1759   18 A'   1741  
5 A' 1761 1737   50 A'   1687  
6 A' 1541 1520   -75 A'   1595  
7 A' 1381 1362   -108 A'   1470  
8 A' 1283 1266   -94 A'   1360  
9 A' 1151 1135   -106 A'   1241  
10 A' 1060 1046   -38 A'   1084  
11 A' 752 741   -90 A'   831  
12 A' 586 578   -109 A'   687  
13 A' 508 501   -55 A'   556  
14 A' 400 394   -61 A'   455  
15 A' 259 256   -72 A'   328  
16 A" 785 774   -210 A"   984  
17 A" 680 670   -145 A"   815  
18 A" 635 626   -119 A"   745  
19 A" 415 409   -72 A"   481  
20 A" 306 302   -13 A"   315  
21 A" 72 71   -91 A"   162  
The calculated vibrational frequencies were scaled by 0.9863

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.