return to home page

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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3121 116 A' 3005  
2 A' 3106 151 A' 2955  
3 A' 3016 89 A' 2927  
4 A' 2959 81 A' 2878  
5 A' 1496 24 A' 1472  
6 A' 1488 34 A' 1454  
7 A' 1401 11 A' 1390  
8 A' 1234 -36 A' 1270  
9 A' 1142 -21 A' 1163  
10 A' 1037 -28 A' 1065  
11 A' 859 -29 A' 888  
12 A' 635 2 A' 633  
13 A' 381 -37 A' 418  
14 A' 295 -41 A' 336  
15 A' 209 -44 A' 253  
16 A" 3120 123 A" 2997  
17 A" 3104 119 A" 2985  
18 A" 2958 11 A" 2947  
19 A" 1487 15 A" 1472  
20 A" 1482 28 A" 1454  
21 A" 1388 11 A" 1377  
22 A" 1305 -29 A" 1334  
23 A" 1089 -34 A" 1123  
24 A" 923 -49 A" 972  
25 A" 910 -26 A" 936  
26 A" 278 -39 A" 317  
27 A" 190 -86 A" 276  
The calculated vibrational frequencies were scaled by 0.8924

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.