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Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B2PLYP/cc-pVTZ

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' 3756 3604   264 A'   3340  
2 A' 3753 3600   371 A'   3229  
3 A' 3611 3464   864 A'   2600 hydrogen bonded
4 A' 1802 1728   -13 A'   1741  
5 A' 1785 1713   26 A'   1687  
6 A' 1605 1540   -55 A'   1595  
7 A' 1428 1370   -100 A'   1470  
8 A' 1323 1270   -90 A'   1360  
9 A' 1184 1135   -106 A'   1241  
10 A' 1096 1051   -33 A'   1084  
11 A' 779 748   -83 A'   831  
12 A' 612 587   -100 A'   687  
13 A' 528 507   -49 A'   556  
14 A' 415 398   -57 A'   455  
15 A' 271 260   -68 A'   328  
16 A" 837 803   -181 A"   984  
17 A" 674 647   -168 A"   815  
18 A" 632 606   -139 A"   745  
19 A" 435 418   -63 A"   481  
20 A" 306 294   -21 A"   315  
21 A" 63 61   -101 A"   162  
The calculated vibrational frequencies were scaled by 0.9594

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.