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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3124 34 A' 3090  
2 A 3043 28 A' 3015  
3 A 3040 25 A' 3015  
4 A 3031 16 A' 3015  
5 A 3025 10 A' 3015  
6 A 3005 65 A' 2940  
7 A 2919 -0 A' 2919  
8 A 1659 -2 A' 1661  
9 A 1618 8 A' 1610  
10 A 1488 55 A' 1433  
11 A 1440 18 A' 1422  
12 A 1401 16 A' 1385  
13 A 1322 6 A' 1316  
14 A 1304 5 A' 1299  
15 A 1290 10 A' 1280  
16 A 1181 15 A' 1166  
17 A 1067 30 A' 1037  
18 A 974 -11 A' 985  
19 A 894 32 A' 862  
20 A 478 -5 A' 483  
21 A 450 32 A' 418  
22 A 194 -18 A' 212  
23 A 2966 -5 A" 2971  
24 A 1480 27 A" 1453  
25 A 1056 39 A" 1017  
26 A 1017 15 A" 1002  
27 A 958 46 A" 912  
28 A 914 15 A" 899  
29 A 831 11 A" 820  
30 A 626 11 A" 615  
31 A 247        
32 A 196        
33 A 128 -1 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9612

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.