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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B97D3/TZVP

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' 3669 3617   277 A'   3340  
2 A' 3663 3610   381 A'   3229  
3 A' 3530 3479   879 A'   2600 hydrogen bonded
4 A' 1752 1727   -14 A'   1741  
5 A' 1738 1713   26 A'   1687  
6 A' 1567 1545   -50 A'   1595  
7 A' 1360 1341   -129 A'   1470  
8 A' 1280 1262   -98 A'   1360  
9 A' 1135 1119   -122 A'   1241  
10 A' 1065 1050   -34 A'   1084  
11 A' 743 733   -98 A'   831  
12 A' 601 592   -95 A'   687  
13 A' 509 502   -54 A'   556  
14 A' 403 397   -58 A'   455  
15 A' 266 262   -66 A'   328  
16 A" 799 787   -197 A"   984  
17 A" 658 648   -167 A"   815  
18 A" 617 608   -137 A"   745  
19 A" 416 410   -71 A"   481  
20 A" 336 331   16 A"   315  
21 A" 52 51   -111 A"   162  
The calculated vibrational frequencies were scaled by 0.9856

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.