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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3129 39 A' 3090  
2 A 3036 21 A' 3015  
3 A 3027 12 A' 3015  
4 A 3021 6 A' 3015  
5 A 3008 -7 A' 3015  
6 A 3003 63 A' 2940  
7 A 2916 -3 A' 2919  
8 A 1673 12 A' 1661  
9 A 1629 19 A' 1610  
10 A 1463 30 A' 1433  
11 A 1420 -2 A' 1422  
12 A 1375 -10 A' 1385  
13 A 1302 -14 A' 1316  
14 A 1284 -15 A' 1299  
15 A 1267 -13 A' 1280  
16 A 1193 27 A' 1166  
17 A 1092 55 A' 1037  
18 A 981 -4 A' 985  
19 A 896 34 A' 862  
20 A 486 3 A' 483  
21 A 448 30 A' 418  
22 A 191 -21 A' 212  
23 A 2971 -0 A" 2971  
24 A 1452 -1 A" 1453  
25 A 1038 21 A" 1017  
26 A 1002 -0 A" 1002  
27 A 936 24 A" 912  
28 A 889 -10 A" 899  
29 A 823 3 A" 820  
30 A 625 10 A" 615  
31 A 256        
32 A 209        
33 A 136 7 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9836

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.