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

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

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3030 25 A' 3005  
2 A' 3007 52 A' 2955  
3 A' 2989 62 A' 2927  
4 A' 2901 23 A' 2878  
5 A' 1491 19 A' 1472  
6 A' 1482 28 A' 1454  
7 A' 1429 39 A' 1390  
8 A' 1278 8 A' 1270  
9 A' 1190 27 A' 1163  
10 A' 1065 0 A' 1065  
11 A' 871 -17 A' 888  
12 A' 571 -62 A' 633  
13 A' 398 -20 A' 418  
14 A' 320 -16 A' 336  
15 A' 261 8 A' 253  
16 A" 3023 26 A" 2997  
17 A" 2998 13 A" 2985  
18 A" 2898 -49 A" 2947  
19 A" 1473 1 A" 1472  
20 A" 1466 12 A" 1454  
21 A" 1411 34 A" 1377  
22 A" 1342 8 A" 1334  
23 A" 1135 12 A" 1123  
24 A" 947 -25 A" 972  
25 A" 930 -6 A" 936  
26 A" 300 -17 A" 317  
27 A" 224 -52 A" 276  
The calculated vibrational frequencies were scaled by 0.976

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.