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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

LSDA/aug-cc-pVDZ

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' 3616 3576   236 A'   3340  
2 A' 3610 3569   340 A'   3229  
3 A' 3458 3419   819 A'   2600 hydrogen bonded
4 A' 1796 1776   35 A'   1741  
5 A' 1778 1758   71 A'   1687  
6 A' 1513 1496   -99 A'   1595  
7 A' 1400 1384   -86 A'   1470  
8 A' 1291 1276   -84 A'   1360  
9 A' 1159 1146   -95 A'   1241  
10 A' 1051 1040   -44 A'   1084  
11 A' 771 762   -69 A'   831  
12 A' 585 579   -108 A'   687  
13 A' 517 511   -45 A'   556  
14 A' 400 396   -59 A'   455  
15 A' 258 255   -73 A'   328  
16 A" 816 807   -177 A"   984  
17 A" 685 677   -138 A"   815  
18 A" 651 644   -101 A"   745  
19 A" 469 464   -17 A"   481  
20 A" 393 389   74 A"   315  
21 A" 84 83   -79 A"   162  
The calculated vibrational frequencies were scaled by 0.9887

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.