return to home page

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

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

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3116 26 A' 3090  
2 A 3038 23 A' 3015  
3 A 3027 12 A' 3015  
4 A 3018 3 A' 3015  
5 A 3015 -0 A' 3015  
6 A 2992 52 A' 2940  
7 A 2908 -11 A' 2919  
8 A 1671 10 A' 1661  
9 A 1623 13 A' 1610  
10 A 1460 27 A' 1433  
11 A 1416 -6 A' 1422  
12 A 1383 -2 A' 1385  
13 A 1296 -20 A' 1316  
14 A 1282 -17 A' 1299  
15 A 1259 -21 A' 1280  
16 A 1173 7 A' 1166  
17 A 1065 28 A' 1037  
18 A 959 -26 A' 985  
19 A 881 19 A' 862  
20 A 464 -19 A' 483  
21 A 436 18 A' 418  
22 A 189 -23 A' 212  
23 A 2950 -21 A" 2971  
24 A 1447 -6 A" 1453  
25 A 1032 15 A" 1017  
26 A 1013 11 A" 1002  
27 A 951 39 A" 912  
28 A 882 -17 A" 899  
29 A 813 -7 A" 820  
30 A 623 8 A" 615  
31 A 250        
32 A 204        
33 A 133 4 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9603

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.