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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3137 132 A' 3005  
2 A' 3119 164 A' 2955  
3 A' 3024 97 A' 2927  
4 A' 2973 95 A' 2878  
5 A' 1512 40 A' 1472  
6 A' 1502 48 A' 1454  
7 A' 1409 19 A' 1390  
8 A' 1234 -36 A' 1270  
9 A' 1144 -19 A' 1163  
10 A' 1039 -26 A' 1065  
11 A' 848 -40 A' 888  
12 A' 623 -10 A' 633  
13 A' 382 -36 A' 418  
14 A' 295 -41 A' 336  
15 A' 210 -43 A' 253  
16 A" 3136 139 A" 2997  
17 A" 3118 133 A" 2985  
18 A" 2972 25 A" 2947  
19 A" 1502 30 A" 1472  
20 A" 1497 43 A" 1454  
21 A" 1394 17 A" 1377  
22 A" 1310 -24 A" 1334  
23 A" 1085 -38 A" 1123  
24 A" 923 -49 A" 972  
25 A" 915 -21 A" 936  
26 A" 277 -40 A" 317  
27 A" 191 -85 A" 276  
The calculated vibrational frequencies were scaled by 0.9252

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.