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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3245 -90 A' 3335  
2 A' 3057 145 A' 2912  
3 A' 3027 172 A' 2855  
4 A' 2887 85 A' 2802  
5 A' 1498 2 A' 1496  
6 A' 1487 -9 A' 1496  
7 A' 1438 34 A' 1404  
8 A' 1204 -41 A' 1245  
9 A' 1130 -25 A' 1155  
10 A' 899 -31 A' 930  
11 A' 770        
12 A' 359 -24 A' 383  
13 A' 231 1 A' 230  
14 A" 3056 89 A" 2967  
15 A" 3027 60 A" 2967  
16 A" 2887 85 A" 2802  
17 A" 1498 32 A" 1466  
18 A" 1483 17 A" 1466  
19 A" 1450 46 A" 1404  
20 A" 1405   A"   1155 questionable assignment?
21 A" 1118 39 A" 1079  
22 A" 1025 1 A" 1024  
23 A" 961   A"   724 questionable assignment?
24 A" 195 -62 A" 257  
The calculated vibrational frequencies were scaled by 0.8165

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.