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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3441 106 A' 3335  
2 A' 2964 52 A' 2912  
3 A' 2916 61 A' 2855  
4 A' 2814 12 A' 2802  
5 A' 1511 15 A' 1496  
6 A' 1492 -4 A' 1496  
7 A' 1462 58 A' 1404  
8 A' 1253 8 A' 1245  
9 A' 1164 9 A' 1155  
10 A' 903 -27 A' 930  
11 A' 646        
12 A' 360 -23 A' 383  
13 A' 229 -1 A' 230  
14 A" 2961 -6 A" 2967  
15 A" 2912 -55 A" 2967  
16 A" 2806 4 A" 2802  
17 A" 1511 45 A" 1466  
18 A" 1490 24 A" 1466  
19 A" 1479 75 A" 1404  
20 A" 1439   A"   1155 questionable assignment?
21 A" 1169 90 A" 1079  
22 A" 1091 67 A" 1024  
23 A" 1028   A"   724 questionable assignment?
24 A" 196 -61 A" 257  
The calculated vibrational frequencies were scaled by 0.9125

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.