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

Compare vibrational frequencies in CCCBDB for CH3NHCH3 (Dimethylamine)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3404 69 A' 3335  
2 A' 2954 42 A' 2912  
3 A' 2914 59 A' 2855  
4 A' 2822 20 A' 2802  
5 A' 1467 -29 A' 1496  
6 A' 1453 -43 A' 1496  
7 A' 1435 31 A' 1404  
8 A' 1244 -1 A' 1245  
9 A' 1169 14 A' 1155  
10 A' 918 -12 A' 930  
11 A' 781        
12 A' 375 -8 A' 383  
13 A' 259 29 A' 230  
14 A" 2952 -15 A" 2967  
15 A" 2912 -55 A" 2967  
16 A" 2814 12 A" 2802  
17 A" 1488 22 A" 1466  
18 A" 1448 -18 A" 1466  
19 A" 1437 33 A" 1404  
20 A" 1405   A"   1155 questionable assignment?
21 A" 1159 80 A" 1079  
22 A" 1071 47 A" 1024  
23 A" 1009   A"   724 questionable assignment?
24 A" 213 -44 A" 257  
The calculated vibrational frequencies were scaled by 0.908

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.