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

Compare vibrational frequencies in CCCBDB for C5H6 (1,3-Cyclopentadiene)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3091 A1 3091  
2   -3075 A1 3075  
3   -2886 A1 2886  
4   -1500 A1 1500  
5   -1378 A1 1378  
6   -1365 A1 1365  
7   -1106 A1 1106  
8   -994 A1 994  
9   -915 A1 915  
10   -802 A1 802  
11   -1100 A2 1100  
12   -941 A2 941  
13   -700 A2 700  
14   -516 A2 516  
15   -2900 B1 2900  
16   -925 B1 925  
17   -891 B1 891  
18   -664 B1 664  
19   -350 B1 350  
20   -3105 B2 3105  
21   -3043 B2 3043  
22   -1580 B2 1580  
23   -1292 B2 1292  
24   -1239 B2 1239  
25   -1090 B2 1090  
26   -959 B2 959  
27   -805 B2 805  
The calculated vibrational frequencies were scaled by 0.936

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.