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

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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3017 12 A' 3005  
2 A' 2987 32 A' 2955  
3 A' 2964 37 A' 2927  
4 A' 2889 11 A' 2878  
5 A' 1490 18 A' 1472  
6 A' 1477 23 A' 1454  
7 A' 1426 36 A' 1390  
8 A' 1265 -5 A' 1270  
9 A' 1183 20 A' 1163  
10 A' 1071 6 A' 1065  
11 A' 859 -29 A' 888  
12 A' 530 -103 A' 633  
13 A' 400 -18 A' 418  
14 A' 316 -20 A' 336  
15 A' 252 -1 A' 253  
16 A" 2988 -9 A" 2997  
17 A" 2960 -25 A" 2985  
18 A" 2883 -64 A" 2947  
19 A" 1475 3 A" 1472  
20 A" 1467 13 A" 1454  
21 A" 1412 35 A" 1377  
22 A" 1351 17 A" 1334  
23 A" 1133 10 A" 1123  
24 A" 951 -21 A" 972  
25 A" 947 11 A" 936  
26 A" 299 -18 A" 317  
27 A" 223 -53 A" 276  
The calculated vibrational frequencies were scaled by 0.9004

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.