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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3427 92 A' 3335  
2 A' 3010 98 A' 2912  
3 A' 2953 98 A' 2855  
4 A' 2828 26 A' 2802  
5 A' 1480 -16 A' 1496  
6 A' 1454 -42 A' 1496  
7 A' 1430 26 A' 1404  
8 A' 1217 -28 A' 1245  
9 A' 1127 -28 A' 1155  
10 A' 899 -31 A' 930  
11 A' 613        
12 A' 351 -32 A' 383  
13 A' 224 -6 A' 230  
14 A" 3007 40 A" 2967  
15 A" 2952 -15 A" 2967  
16 A" 2819 17 A" 2802  
17 A" 1473 7 A" 1466  
18 A" 1446 -20 A" 1466  
19 A" 1429 25 A" 1404  
20 A" 1411   A"   1155 questionable assignment?
21 A" 1150 71 A" 1079  
22 A" 1068 44 A" 1024  
23 A" 1000   A"   724 questionable assignment?
24 A" 209 -48 A" 257  
The calculated vibrational frequencies were scaled by 0.9613

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.