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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

LSDA/6-311G**

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' 3634 3589   249 A'   3340  
2 A' 3629 3584   355 A'   3229  
3 A' 3475 3432   832 A'   2600 hydrogen bonded
4 A' 1825 1802   61 A'   1741  
5 A' 1799 1777   90 A'   1687  
6 A' 1520 1501   -94 A'   1595  
7 A' 1402 1385   -85 A'   1470  
8 A' 1296 1280   -80 A'   1360  
9 A' 1164 1149   -92 A'   1241  
10 A' 1067 1054   -30 A'   1084  
11 A' 771 762   -69 A'   831  
12 A' 595 587   -100 A'   687  
13 A' 523 516   -40 A'   556  
14 A' 406 401   -54 A'   455  
15 A' 262 259   -69 A'   328  
16 A" 824 814   -170 A"   984  
17 A" 691 683   -132 A"   815  
18 A" 654 646   -99 A"   745  
19 A" 468 462   -19 A"   481  
20 A" 379 374   59 A"   315  
21 A" 88 87   -75 A"   162  
The calculated vibrational frequencies were scaled by 0.9877

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.