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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

LSDA/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' 3634 3566   226 A'   3340  
2 A' 3574 3507   278 A'   3229  
3 A' 3485 3420   820 A'   2600 hydrogen bonded
4 A' 1843 1808   67 A'   1741  
5 A' 1816 1782   95 A'   1687  
6 A' 1542 1514   -81 A'   1595  
7 A' 1425 1398   -72 A'   1470  
8 A' 1310 1285   -75 A'   1360  
9 A' 1177 1155   -86 A'   1241  
10 A' 1074 1054   -30 A'   1084  
11 A' 775 761   -70 A'   831  
12 A' 589 578   -109 A'   687  
13 A' 522 512   -44 A'   556  
14 A' 405 398   -57 A'   455  
15 A' 262 257   -71 A'   328  
16 A" 805 790   -194 A"   984  
17 A" 705 692   -123 A"   815  
18 A" 663 650   -95 A"   745  
19 A" 450 441   -40 A"   481  
20 A" 360 354   39 A"   315  
21 A" 88 86   -76 A"   162  
The calculated vibrational frequencies were scaled by 0.9813

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.