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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3111 106 A' 3005  
2 A' 3102 147 A' 2955  
3 A' 3000 73 A' 2927  
4 A' 2945 67 A' 2878  
5 A' 1503 31 A' 1472  
6 A' 1496 42 A' 1454  
7 A' 1405 15 A' 1390  
8 A' 1255 -15 A' 1270  
9 A' 1150 -13 A' 1163  
10 A' 1046 -19 A' 1065  
11 A' 876 -12 A' 888  
12 A' 654 21 A' 633  
13 A' 381 -37 A' 418  
14 A' 297 -39 A' 336  
15 A' 212 -41 A' 253  
16 A" 3109 112 A" 2997  
17 A" 3101 116 A" 2985  
18 A" 2945 -2 A" 2947  
19 A" 1496 24 A" 1472  
20 A" 1492 38 A" 1454  
21 A" 1397 20 A" 1377  
22 A" 1312 -22 A" 1334  
23 A" 1097 -26 A" 1123  
24 A" 933 -39 A" 972  
25 A" 910 -26 A" 936  
26 A" 283 -34 A" 317  
27 A" 196 -80 A" 276  
The calculated vibrational frequencies were scaled by 0.8719

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.