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

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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3117 27 A' 3090  
2 A 3038 23 A' 3015  
3 A 3036 21 A' 3015  
4 A 3025 10 A' 3015  
5 A 3019 4 A' 3015  
6 A 2995 55 A' 2940  
7 A 2916 -3 A' 2919  
8 A 1654 -7 A' 1661  
9 A 1617 7 A' 1610  
10 A 1497 64 A' 1433  
11 A 1447 25 A' 1422  
12 A 1409 24 A' 1385  
13 A 1327 11 A' 1316  
14 A 1310 11 A' 1299  
15 A 1297 17 A' 1280  
16 A 1180 14 A' 1166  
17 A 1065 28 A' 1037  
18 A 971 -14 A' 985  
19 A 893 31 A' 862  
20 A 477 -6 A' 483  
21 A 451 33 A' 418  
22 A 195 -17 A' 212  
23 A 2954 -17 A" 2971  
24 A 1489 36 A" 1453  
25 A 1061 44 A" 1017  
26 A 1019 17 A" 1002  
27 A 960 48 A" 912  
28 A 914 15 A" 899  
29 A 830 10 A" 820  
30 A 627 12 A" 615  
31 A 247        
32 A 198        
33 A 130 1 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.962

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.