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

Compare vibrational frequencies in CCCBDB for CH3CHClCH3 (Propane, 2-chloro-)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3060 55 A' 3005  
2 A' 3031 76 A' 2955  
3 A' 3015 88 A' 2927  
4 A' 2947 69 A' 2878  
5 A' 1502 30 A' 1472  
6 A' 1484 30 A' 1454  
7 A' 1417 27 A' 1390  
8 A' 1241 -29 A' 1270  
9 A' 1171 8 A' 1163  
10 A' 1052 -13 A' 1065  
11 A' 856 -32 A' 888  
12 A' 519 -114 A' 633  
13 A' 404 -14 A' 418  
14 A' 317 -19 A' 336  
15 A' 252 -1 A' 253  
16 A" 3051 54 A" 2997  
17 A" 3017 32 A" 2985  
18 A" 2941 -6 A" 2947  
19 A" 1484 12 A" 1472  
20 A" 1472 18 A" 1454  
21 A" 1403 26 A" 1377  
22 A" 1345 11 A" 1334  
23 A" 1123 0 A" 1123  
24 A" 949 -23 A" 972  
25 A" 935 -1 A" 936  
26 A" 295 -22 A" 317  
27 A" 227 -49 A" 276  
The calculated vibrational frequencies were scaled by 0.9924

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.