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

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

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3136 46 A' 3090  
2 A 3042 27 A' 3015  
3 A 3037 22 A' 3015  
4 A 3028 13 A' 3015  
5 A 3024 9 A' 3015  
6 A 3006 66 A' 2940  
7 A 2906 -13 A' 2919  
8 A 1654 -7 A' 1661  
9 A 1599 -11 A' 1610  
10 A 1456 23 A' 1433  
11 A 1415 -7 A' 1422  
12 A 1385 0 A' 1385  
13 A 1293 -23 A' 1316  
14 A 1270 -29 A' 1299  
15 A 1258 -22 A' 1280  
16 A 1176 10 A' 1166  
17 A 1069 32 A' 1037  
18 A 965 -20 A' 985  
19 A 884 22 A' 862  
20 A 465 -18 A' 483  
21 A 438 20 A' 418  
22 A 190 -22 A' 212  
23 A 2969 -2 A" 2971  
24 A 1447 -6 A" 1453  
25 A 1040 23 A" 1017  
26 A 1013 11 A" 1002  
27 A 964 52 A" 912  
28 A 936 37 A" 899  
29 A 831 11 A" 820  
30 A 630 15 A" 615  
31 A 251        
32 A 193        
33 A 134 5 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.