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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3416 81 A' 3335  
2 A' 2932 20 A' 2912  
3 A' 2895 40 A' 2855  
4 A' 2811 9 A' 2802  
5 A' 1482 -14 A' 1496  
6 A' 1468 -28 A' 1496  
7 A' 1447 43 A' 1404  
8 A' 1249 4 A' 1245  
9 A' 1175 20 A' 1155  
10 A' 911 -19 A' 930  
11 A' 760        
12 A' 373 -10 A' 383  
13 A' 255 25 A' 230  
14 A" 2930 -37 A" 2967  
15 A" 2892 -75 A" 2967  
16 A" 2803 1 A" 2802  
17 A" 1488 22 A" 1466  
18 A" 1460 -6 A" 1466  
19 A" 1452 48 A" 1404  
20 A" 1417   A"   1155 questionable assignment?
21 A" 1149 70 A" 1079  
22 A" 1076 52 A" 1024  
23 A" 1013   A"   724 questionable assignment?
24 A" 214 -43 A" 257  
The calculated vibrational frequencies were scaled by 0.9055

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.