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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3450 115 A' 3335  
2 A' 2977 65 A' 2912  
3 A' 2931 76 A' 2855  
4 A' 2832 30 A' 2802  
5 A' 1491 -5 A' 1496  
6 A' 1474 -22 A' 1496  
7 A' 1450 46 A' 1404  
8 A' 1239 -6 A' 1245  
9 A' 1149 -6 A' 1155  
10 A' 895 -35 A' 930  
11 A' 611        
12 A' 353 -30 A' 383  
13 A' 226 -4 A' 230  
14 A" 2973 6 A" 2967  
15 A" 2928 -39 A" 2967  
16 A" 2825 23 A" 2802  
17 A" 1492 26 A" 1466  
18 A" 1468 2 A" 1466  
19 A" 1461 57 A" 1404  
20 A" 1428   A"   1155 questionable assignment?
21 A" 1160 81 A" 1079  
22 A" 1084 60 A" 1024  
23 A" 1018   A"   724 questionable assignment?
24 A" 201 -56 A" 257  
The calculated vibrational frequencies were scaled by 0.9014

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.