return to home page

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

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

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3134 44 A' 3090  
2 A 3055 40 A' 3015  
3 A 3038 23 A' 3015  
4 A 3030 15 A' 3015  
5 A 3025 10 A' 3015  
6 A 3006 66 A' 2940  
7 A 2921 2 A' 2919  
8 A 1654 -7 A' 1661  
9 A 1615 5 A' 1610  
10 A 1471 38 A' 1433  
11 A 1425 3 A' 1422  
12 A 1389 4 A' 1385  
13 A 1303 -13 A' 1316  
14 A 1288 -11 A' 1299  
15 A 1269 -11 A' 1280  
16 A 1180 14 A' 1166  
17 A 1068 31 A' 1037  
18 A 965 -20 A' 985  
19 A 885 23 A' 862  
20 A 468 -15 A' 483  
21 A 439 21 A' 418  
22 A 190 -22 A' 212  
23 A 2957 -14 A" 2971  
24 A 1458 5 A" 1453  
25 A 1032 15 A" 1017  
26 A 1015 13 A" 1002  
27 A 948 36 A" 912  
28 A 864 -35 A" 899  
29 A 809 -11 A" 820  
30 A 625 10 A" 615  
31 A 254        
32 A 207        
33 A 137 8 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9919

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.