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

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

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3018 13 A' 3005  
2 A' 2987 32 A' 2955  
3 A' 2965 38 A' 2927  
4 A' 2889 11 A' 2878  
5 A' 1489 17 A' 1472  
6 A' 1475 21 A' 1454  
7 A' 1425 35 A' 1390  
8 A' 1267 -3 A' 1270  
9 A' 1183 20 A' 1163  
10 A' 1072 7 A' 1065  
11 A' 859 -29 A' 888  
12 A' 531 -102 A' 633  
13 A' 400 -18 A' 418  
14 A' 317 -19 A' 336  
15 A' 251 -2 A' 253  
16 A" 2988 -9 A" 2997  
17 A" 2961 -24 A" 2985  
18 A" 2884 -63 A" 2947  
19 A" 1474 2 A" 1472  
20 A" 1465 11 A" 1454  
21 A" 1412 35 A" 1377  
22 A" 1351 17 A" 1334  
23 A" 1133 10 A" 1123  
24 A" 950 -22 A" 972  
25 A" 947 11 A" 936  
26 A" 301 -16 A" 317  
27 A" 222 -54 A" 276  
The calculated vibrational frequencies were scaled by 0.8999

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.