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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3399 64 A' 3335  
2 A' 3019 107 A' 2912  
3 A' 2957 102 A' 2855  
4 A' 2827 25 A' 2802  
5 A' 1507 11 A' 1496  
6 A' 1480 -16 A' 1496  
7 A' 1457 53 A' 1404  
8 A' 1250 5 A' 1245  
9 A' 1156 1 A' 1155  
10 A' 898 -32 A' 930  
11 A' 705        
12 A' 365 -18 A' 383  
13 A' 243 13 A' 230  
14 A" 3017 50 A" 2967  
15 A" 2958 -9 A" 2967  
16 A" 2824 22 A" 2802  
17 A" 1500 34 A" 1466  
18 A" 1475 9 A" 1466  
19 A" 1466 62 A" 1404  
20 A" 1437   A"   1155 questionable assignment?
21 A" 1138 59 A" 1079  
22 A" 1076 52 A" 1024  
23 A" 1009   A"   724 questionable assignment?
24 A" 208 -49 A" 257  
The calculated vibrational frequencies were scaled by 0.976

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.