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

Compare vibrational frequencies in CCCBDB for CH3CH2Cl (Ethyl chloride)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3104 137 A' 2967  
2 A' 2972 26 A' 2946  
3 A' 2949 68 A' 2881  
4 A' 1501 38 A' 1463  
5 A' 1464 16 A' 1448  
6 A' 1401 16 A' 1385  
7 A' 1281 -8 A' 1289  
8 A' 1042 -39 A' 1081  
9 A' 967 -7 A' 974  
10 A' 707 30 A' 677  
11 A' 297 -39 A' 336  
12 A" 3113 99 A" 3014  
13 A" 3077 91 A" 2986  
14 A" 1493 45 A" 1448  
15 A" 1223 -28 A" 1251  
16 A" 1033 59 A" 974  
17 A" 745 -41 A" 786  
18 A" 206 -45 A" 251  
The calculated vibrational frequencies were scaled by 0.8719

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.