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

Compare vibrational frequencies in CCCBDB for CH3CH2Cl (Ethyl chloride)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3101 134 A' 2967  
2 A' 2979 33 A' 2946  
3 A' 2954 73 A' 2881  
4 A' 1484 21 A' 1463  
5 A' 1444 -4 A' 1448  
6 A' 1386 1 A' 1385  
7 A' 1259 -30 A' 1289  
8 A' 1036 -45 A' 1081  
9 A' 957 -17 A' 974  
10 A' 690 13 A' 677  
11 A' 294 -42 A' 336  
12 A" 3118 104 A" 3014  
13 A" 3084 98 A" 2986  
14 A" 1473 25 A" 1448  
15 A" 1207 -44 A" 1251  
16 A" 1017 43 A" 974  
17 A" 743 -43 A" 786  
18 A" 208 -43 A" 251  
The calculated vibrational frequencies were scaled by 0.885

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.