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

Compare vibrational frequencies in CCCBDB for CH3CHCHCH3 (2-Butene, (E)-)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3011 Ag 3011  
2   -2954 Ag 2954  
3   -2874 Ag 2874  
4   -1680 Ag 1680  
5   -1457 Ag 1457  
6   -1385 Ag 1385  
7   -1309 Ag 1309  
8   -1146 Ag 1146  
9   -866 Ag 866  
10   -501 Ag 501  
11   -2960 Au 2960  
12   -1449 Au 1449  
13   -1057 Au 1057  
14   -964 Au 964  
15   -224 Au 224  
         
17   -2954 Bg 2954  
18   -1457 Bg 1457  
19   -1039 Bg 1039  
20   -750 Bg 750  
         
22   -3021 Bu 3021  
23   -2960 Bu 2960  
24   -2899 Bu 2899  
25   -1449 Bu 1449  
26   -1393 Bu 1393  
27   -1311 Bu 1311  
28   -1072 Bu 1072  
29   -987 Bu 987  
30   -261 Bu 261  
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.