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

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (E)-)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3093 3 A' 3090  
2 A 3029 14 A' 3015  
3 A 3018 3 A' 3015  
4 A 3008 -7 A' 3015  
5 A 3004 -11 A' 3015  
6 A 2969 29 A' 2940  
7 A 2883 -36 A' 2919  
8 A 1695 34 A' 1661  
9 A 1618 8 A' 1610  
10 A 1471 38 A' 1433  
11 A 1427 5 A' 1422  
12 A 1411 26 A' 1385  
13 A 1317 1 A' 1316  
14 A 1303 4 A' 1299  
15 A 1282 2 A' 1280  
16 A 1183 17 A' 1166  
17 A 1072 35 A' 1037  
18 A 964 -21 A' 985  
19 A 886 24 A' 862  
20 A 458 -25 A' 483  
21 A 437 19 A' 418  
22 A 190 -22 A' 212  
23 A 2941 -30 A" 2971  
24 A 1460 7 A" 1453  
25 A 1080 63 A" 1017  
26 A 1054 52 A" 1002  
27 A 1022 110 A" 912  
28 A 974 75 A" 899  
29 A 876 56 A" 820  
30 A 649 34 A" 615  
31 A 247        
32 A 194        
33 A 130 1 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9014

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.