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

Compare vibrational frequencies in CCCBDB for CH3CH2Cl (Ethyl chloride)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3041 74 A' 2967  
2 A' 3021 75 A' 2946  
3 A' 2953 72 A' 2881  
4 A' 1522 59 A' 1463  
5 A' 1494 46 A' 1448  
6 A' 1421 36 A' 1385  
7 A' 1266 -23 A' 1289  
8 A' 1058 -23 A' 1081  
9 A' 942 -32 A' 974  
10 A' 563 -114 A' 677  
11 A' 307 -29 A' 336  
12 A" 3107 93 A" 3014  
13 A" 3050 64 A" 2986  
14 A" 1504 56 A" 1448  
15 A" 1259 8 A" 1251  
16 A" 1027 53 A" 974  
17 A" 786 0 A" 786  
18 A" 248 -3 A" 251  
The calculated vibrational frequencies were scaled by 0.9945

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.