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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3445 110 A' 3335  
2 A' 2966 54 A' 2912  
3 A' 2921 66 A' 2855  
4 A' 2824 22 A' 2802  
5 A' 1503 7 A' 1496  
6 A' 1485 -11 A' 1496  
7 A' 1455 51 A' 1404  
8 A' 1244 -1 A' 1245  
9 A' 1156 1 A' 1155  
10 A' 893 -37 A' 930  
11 A' 614        
12 A' 357 -26 A' 383  
13 A' 223 -7 A' 230  
14 A" 2963 -4 A" 2967  
15 A" 2918 -49 A" 2967  
16 A" 2817 15 A" 2802  
17 A" 1499 33 A" 1466  
18 A" 1479 13 A" 1466  
19 A" 1470 66 A" 1404  
20 A" 1434   A"   1155 questionable assignment?
21 A" 1160 81 A" 1079  
22 A" 1088 64 A" 1024  
23 A" 1023   A"   724 questionable assignment?
24 A" 195 -62 A" 257  
The calculated vibrational frequencies were scaled by 0.9004

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.