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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

BLYP/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' 3618 3604   264 A'   3340  
2 A' 3598 3583   354 A'   3229  
3 A' 3482 3469   869 A'   2600 hydrogen bonded
4 A' 1732 1726   -15 A'   1741  
5 A' 1715 1708   21 A'   1687  
6 A' 1550 1543   -52 A'   1595  
7 A' 1342 1337   -133 A'   1470  
8 A' 1265 1261   -99 A'   1360  
9 A' 1125 1120   -121 A'   1241  
10 A' 1057 1053   -31 A'   1084  
11 A' 734 731   -100 A'   831  
12 A' 591 589   -98 A'   687  
13 A' 503 502   -54 A'   556  
14 A' 398 397   -58 A'   455  
15 A' 260 259   -69 A'   328  
16 A" 795 792   -192 A"   984  
17 A" 665 663   -152 A"   815  
18 A" 623 621   -124 A"   745  
19 A" 415 414   -67 A"   481  
20 A" 317 316   1 A"   315  
21 A" 70 69   -93 A"   162  
The calculated vibrational frequencies were scaled by 0.9961

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.