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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3138 133 A' 3005  
2 A' 3121 166 A' 2955  
3 A' 3023 96 A' 2927  
4 A' 2972 94 A' 2878  
5 A' 1495 23 A' 1472  
6 A' 1485 31 A' 1454  
7 A' 1393 3 A' 1390  
8 A' 1229 -41 A' 1270  
9 A' 1141 -22 A' 1163  
10 A' 1035 -30 A' 1065  
11 A' 864 -24 A' 888  
12 A' 637 4 A' 633  
13 A' 383 -35 A' 418  
14 A' 296 -40 A' 336  
15 A' 212 -41 A' 253  
16 A" 3136 139 A" 2997  
17 A" 3120 135 A" 2985  
18 A" 2971 24 A" 2947  
19 A" 1485 13 A" 1472  
20 A" 1480 26 A" 1454  
21 A" 1380 3 A" 1377  
22 A" 1302 -32 A" 1334  
23 A" 1095 -28 A" 1123  
24 A" 922 -50 A" 972  
25 A" 907 -29 A" 936  
26 A" 279 -38 A" 317  
27 A" 193 -83 A" 276  
The calculated vibrational frequencies were scaled by 0.9136

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.