return to home page

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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3414 79 A' 3335  
2 A' 3032 120 A' 2912  
3 A' 2974 119 A' 2855  
4 A' 2851 49 A' 2802  
5 A' 1504 8 A' 1496  
6 A' 1478 -18 A' 1496  
7 A' 1446 42 A' 1404  
8 A' 1238 -7 A' 1245  
9 A' 1152 -3 A' 1155  
10 A' 889 -41 A' 930  
11 A' 686        
12 A' 362 -21 A' 383  
13 A' 240 10 A' 230  
14 A" 3030 63 A" 2967  
15 A" 2974 7 A" 2967  
16 A" 2849 47 A" 2802  
17 A" 1498 32 A" 1466  
18 A" 1470 4 A" 1466  
19 A" 1458 54 A" 1404  
20 A" 1426   A"   1155 questionable assignment?
21 A" 1130 51 A" 1079  
22 A" 1074 50 A" 1024  
23 A" 1003   A"   724 questionable assignment?
24 A" 204 -53 A" 257  
The calculated vibrational frequencies were scaled by 0.9653

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.