return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C2H3NO3 (Oxamic acid)

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3569 229 A' 3340  
2 A' 3568 339 A' 3229  
3 A' 3445 845 A' 2600 hydrogen bonded
4 A' 3445 1704 A' 1741  
5 A' 3373 1686 A' 1687  
6 A' 3371 1776 A' 1595  
7 A' 1804 334 A' 1470  
8 A' 1803 443 A' 1360  
9 A' 1737 496 A' 1241  
10 A' 1737 653 A' 1084  
11 A' 1560 729 A' 831  
12 A' 1560 873 A' 687  
13 A' 1406 850 A' 556  
14 A' 1405 950 A' 455  
15 A' 1309 981 A' 328  
16 A' 1309 325 A" 984  
17 A' 1178 363 A" 815  
18 A' 1178 433 A" 745  
19 A' 1065 584 A" 481  
20 A' 1065 750 A" 315  
21 A' 773 611 A" 162  
The calculated vibrational frequencies were scaled by 0.9603

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.