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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

LSDA/6-31+G**

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' 3639 3584   244 A'   3340  
2 A' 3633 3578   349 A'   3229  
3 A' 3480 3428   828 A'   2600 hydrogen bonded
4 A' 1810 1782   41 A'   1741  
5 A' 1791 1764   77 A'   1687  
6 A' 1526 1503   -92 A'   1595  
7 A' 1409 1388   -82 A'   1470  
8 A' 1298 1279   -81 A'   1360  
9 A' 1155 1138   -103 A'   1241  
10 A' 1058 1042   -42 A'   1084  
11 A' 772 761   -70 A'   831  
12 A' 588 579   -108 A'   687  
13 A' 518 511   -45 A'   556  
14 A' 404 398   -57 A'   455  
15 A' 260 256   -72 A'   328  
16 A" 806 794   -190 A"   984  
17 A" 681 671   -144 A"   815  
18 A" 643 633   -112 A"   745  
19 A" 459 453   -28 A"   481  
20 A" 386 380   65 A"   315  
21 A" 82 81   -81 A"   162  
The calculated vibrational frequencies were scaled by 0.985

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.