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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3444 109 A' 3335  
2 A' 2966 54 A' 2912  
3 A' 2921 66 A' 2855  
4 A' 2824 22 A' 2802  
5 A' 1501 5 A' 1496  
6 A' 1484 -12 A' 1496  
7 A' 1455 51 A' 1404  
8 A' 1243 -2 A' 1245  
9 A' 1156 1 A' 1155  
10 A' 893 -37 A' 930  
11 A' 613        
12 A' 356 -27 A' 383  
13 A' 222 -8 A' 230  
14 A" 2962 -5 A" 2967  
15 A" 2917 -50 A" 2967  
16 A" 2817 15 A" 2802  
17 A" 1498 32 A" 1466  
18 A" 1478 12 A" 1466  
19 A" 1469 65 A" 1404  
20 A" 1434   A"   1155 questionable assignment?
21 A" 1160 81 A" 1079  
22 A" 1087 63 A" 1024  
23 A" 1022   A"   724 questionable assignment?
24 A" 195 -62 A" 257  
The calculated vibrational frequencies were scaled by 0.8999

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.