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

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

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3136 46 A' 3090  
2 A 3038 23 A' 3015  
3 A 3022 7 A' 3015  
4 A 3017 2 A' 3015  
5 A 3006 -9 A' 3015  
6 A 3001 61 A' 2940  
7 A 2904 -15 A' 2919  
8 A 1689 28 A' 1661  
9 A 1634 24 A' 1610  
10 A 1440 7 A' 1433  
11 A 1406 -16 A' 1422  
12 A 1370 -15 A' 1385  
13 A 1288 -28 A' 1316  
14 A 1273 -26 A' 1299  
15 A 1252 -28 A' 1280  
16 A 1198 32 A' 1166  
17 A 1109 72 A' 1037  
18 A 972 -13 A' 985  
19 A 892 30 A' 862  
20 A 479 -4 A' 483  
21 A 439 21 A' 418  
22 A 187 -25 A' 212  
23 A 2968 -3 A" 2971  
24 A 1426 -27 A" 1453  
25 A 1031 14 A" 1017  
26 A 1004 2 A" 1002  
27 A 943 31 A" 912  
28 A 895 -4 A" 899  
29 A 831 11 A" 820  
30 A 631 16 A" 615  
31 A 260        
32 A 212        
33 A 140 11 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9797

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.