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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/cc-pVQZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3418 83 A' 3335  
2 A' 2929 17 A' 2912  
3 A' 2893 38 A' 2855  
4 A' 2807 5 A' 2802  
5 A' 1484 -12 A' 1496  
6 A' 1471 -25 A' 1496  
7 A' 1450 46 A' 1404  
8 A' 1251 6 A' 1245  
9 A' 1176 21 A' 1155  
10 A' 909 -21 A' 930  
11 A' 752        
12 A' 373 -10 A' 383  
13 A' 253 23 A' 230  
14 A" 2927 -40 A" 2967  
15 A" 2890 -77 A" 2967  
16 A" 2801 -1 A" 2802  
17 A" 1492 26 A" 1466  
18 A" 1463 -3 A" 1466  
19 A" 1455 51 A" 1404  
20 A" 1421   A"   1155 questionable assignment?
21 A" 1151 72 A" 1079  
22 A" 1079 55 A" 1024  
23 A" 1017   A"   724 questionable assignment?
24 A" 210 -47 A" 257  
The calculated vibrational frequencies were scaled by 0.9084

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.