return to home page

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

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

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3140 50 A' 3090  
2 A 3053 38 A' 3015  
3 A 3048 33 A' 3015  
4 A 3041 26 A' 3015  
5 A 3037 22 A' 3015  
6 A 3011 71 A' 2940  
7 A 2922 3 A' 2919  
8 A 1667 6 A' 1661  
9 A 1614 4 A' 1610  
10 A 1423 -10 A' 1433  
11 A 1398 -24 A' 1422  
12 A 1351 -34 A' 1385  
13 A 1289 -27 A' 1316  
14 A 1274 -25 A' 1299  
15 A 1252 -28 A' 1280  
16 A 1169 3 A' 1166  
17 A 1068 31 A' 1037  
18 A 956 -29 A' 985  
19 A 878 16 A' 862  
20 A 469 -14 A' 483  
21 A 443 25 A' 418  
22 A 194 -18 A' 212  
23 A 2967 -4 A" 2971  
24 A 1405 -48 A" 1453  
25 A 1020 3 A" 1017  
26 A 1005 3 A" 1002  
27 A 951 39 A" 912  
28 A 908 9 A" 899  
29 A 823 3 A" 820  
30 A 629 14 A" 615  
31 A 256        
32 A 209        
33 A 137 8 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9704

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.