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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

MP2/LANL2DZ

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' 3746 3607   267 A'   3340  
2 A' 3605 3472   243 A'   3229  
3 A' 3590 3457   857 A'   2600 hydrogen bonded
4 A' 1697 1634   -107 A'   1741  
5 A' 1631 1571   -116 A'   1687  
6 A' 1604 1545   -50 A'   1595  
7 A' 1393 1342   -128 A'   1470  
8 A' 1304 1256   -104 A'   1360  
9 A' 1110 1069   -172 A'   1241  
10 A' 1077 1038   -46 A'   1084  
11 A' 738 711   -120 A'   831  
12 A' 575 553   -134 A'   687  
13 A' 522 503   -53 A'   556  
14 A' 403 388   -67 A'   455  
15 A' 262 252   -76 A'   328  
16 A" 783 754   -230 A"   984  
17 A" 648 624   -191 A"   815  
18 A" 608 586   -159 A"   745  
19 A" 602 579   98 A"   481  
20 A" 407 392   77 A"   315  
21 A" 65 63   -99 A"   162  
The calculated vibrational frequencies were scaled by 0.9631

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.