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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3425 90 A' 3335  
2 A' 2954 42 A' 2912  
3 A' 2915 60 A' 2855  
4 A' 2827 25 A' 2802  
5 A' 1467 -29 A' 1496  
6 A' 1455 -41 A' 1496  
7 A' 1435 31 A' 1404  
8 A' 1243 -2 A' 1245  
9 A' 1167 12 A' 1155  
10 A' 914 -16 A' 930  
11 A' 767        
12 A' 377 -6 A' 383  
13 A' 259 29 A' 230  
14 A" 2952 -15 A" 2967  
15 A" 2913 -54 A" 2967  
16 A" 2820 18 A" 2802  
17 A" 1486 20 A" 1466  
18 A" 1450 -16 A" 1466  
19 A" 1439 35 A" 1404  
20 A" 1404   A"   1155 questionable assignment?
21 A" 1156 77 A" 1079  
22 A" 1070 46 A" 1024  
23 A" 1010   A"   724 questionable assignment?
24 A" 212 -45 A" 257  
The calculated vibrational frequencies were scaled by 0.9106

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.