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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3125 35 A' 3090  
2 A 3032 17 A' 3015  
3 A 3025 10 A' 3015  
4 A 3017 2 A' 3015  
5 A 3015 -0 A' 3015  
6 A 2992 52 A' 2940  
7 A 2895 -24 A' 2919  
8 A 1649 -12 A' 1661  
9 A 1595 -15 A' 1610  
10 A 1475 42 A' 1433  
11 A 1424 2 A' 1422  
12 A 1399 14 A' 1385  
13 A 1305 -11 A' 1316  
14 A 1287 -12 A' 1299  
15 A 1273 -7 A' 1280  
16 A 1180 14 A' 1166  
17 A 1070 33 A' 1037  
18 A 969 -16 A' 985  
19 A 886 24 A' 862  
20 A 465 -18 A' 483  
21 A 438 20 A' 418  
22 A 190 -22 A' 212  
23 A 2955 -16 A" 2971  
24 A 1465 12 A" 1453  
25 A 1051 34 A" 1017  
26 A 1025 23 A" 1002  
27 A 969 57 A" 912  
28 A 924 25 A" 899  
29 A 840 20 A" 820  
30 A 639 24 A" 615  
31 A 253        
32 A 201        
33 A 137 8 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9745

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.