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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3004 -1 A' 3005  
2 A' 2976 21 A' 2955  
3 A' 2954 27 A' 2927  
4 A' 2888 10 A' 2878  
5 A' 1500 28 A' 1472  
6 A' 1488 34 A' 1454  
7 A' 1440 50 A' 1390  
8 A' 1270 -0 A' 1270  
9 A' 1192 29 A' 1163  
10 A' 1079 14 A' 1065  
11 A' 862 -26 A' 888  
12 A' 537 -96 A' 633  
13 A' 408 -10 A' 418  
14 A' 324 -12 A' 336  
15 A' 250 -3 A' 253  
16 A" 2979 -18 A" 2997  
17 A" 2951 -34 A" 2985  
18 A" 2883 -64 A" 2947  
19 A" 1484 12 A" 1472  
20 A" 1477 23 A" 1454  
21 A" 1425 48 A" 1377  
22 A" 1364 30 A" 1334  
23 A" 1133 10 A" 1123  
24 A" 960 -12 A" 972  
25 A" 954 18 A" 936  
26 A" 304 -13 A" 317  
27 A" 224 -52 A" 276  
The calculated vibrational frequencies were scaled by 0.9029

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.