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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

CCD/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' 3874 3632   292 A'   3340  
2 A' 3861 3620   391 A'   3229  
3 A' 3716 3484   884 A'   2600 hydrogen bonded
4 A' 1909 1790   49 A'   1741  
5 A' 1887 1770   83 A'   1687  
6 A' 1669 1565   -30 A'   1595  
7 A' 1495 1402   -68 A'   1470  
8 A' 1368 1283   -77 A'   1360  
9 A' 1237 1160   -81 A'   1241  
10 A' 1134 1063   -21 A'   1084  
11 A' 809 759   -72 A'   831  
12 A' 622 583   -104 A'   687  
13 A' 545 511   -45 A'   556  
14 A' 428 401   -54 A'   455  
15 A' 280 262   -66 A'   328  
16 A" 817 766   -218 A"   984  
17 A" 678 636   -179 A"   815  
18 A" 628 589   -156 A"   745  
19 A" 434 407   -74 A"   481  
20 A" 258 242   -73 A"   315  
21 A" 44 42   -120 A"   162  
The calculated vibrational frequencies were scaled by 0.9376

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.