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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

BLYP/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 3606   266 A'   3340  
2 A' 3489 3462   233 A'   3229  
3 A' 3436 3410   810 A'   2600 hydrogen bonded
4 A' 1670 1657   -84 A'   1741  
5 A' 1634 1622   -65 A'   1687  
6 A' 1588 1576   -19 A'   1595  
7 A' 1361 1350   -120 A'   1470  
8 A' 1287 1277   -83 A'   1360  
9 A' 1086 1078   -163 A'   1241  
10 A' 1068 1060   -24 A'   1084  
11 A' 731 725   -106 A'   831  
12 A' 584 579   -108 A'   687  
13 A' 509 505   -51 A'   556  
14 A' 404 401   -54 A'   455  
15 A' 262 260   -68 A'   328  
16 A" 775 769   -215 A"   984  
17 A" 663 658   -157 A"   815  
18 A" 623 618   -127 A"   745  
19 A" 609 604   123 A"   481  
20 A" 402 399   84 A"   315  
21 A" 83 82   -80 A"   162  
The calculated vibrational frequencies were scaled by 0.9924

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.