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

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

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3119 114 A' 3005  
2 A' 3104 149 A' 2955  
3 A' 3010 83 A' 2927  
4 A' 2955 77 A' 2878  
5 A' 1464 -8 A' 1472  
6 A' 1454 -0 A' 1454  
7 A' 1364 -26 A' 1390  
8 A' 1208 -62 A' 1270  
9 A' 1130 -33 A' 1163  
10 A' 1021 -44 A' 1065  
11 A' 872 -16 A' 888  
12 A' 646 13 A' 633  
13 A' 377 -41 A' 418  
14 A' 291 -45 A' 336  
15 A' 213 -40 A' 253  
16 A" 3118 121 A" 2997  
17 A" 3103 118 A" 2985  
18 A" 2955 8 A" 2947  
19 A" 1454 -18 A" 1472  
20 A" 1447 -7 A" 1454  
21 A" 1353 -24 A" 1377  
22 A" 1281 -53 A" 1334  
23 A" 1095 -28 A" 1123  
24 A" 912 -60 A" 972  
25 A" 893 -43 A" 936  
26 A" 274 -43 A" 317  
27 A" 194 -82 A" 276  
The calculated vibrational frequencies were scaled by 0.8955

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.