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

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

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3064 -26 A' 3090  
2 A 2997 -18 A' 3015  
3 A 2989 -26 A' 3015  
4 A 2982 -33 A' 3015  
5 A 2979 -36 A' 3015  
6 A 2939 -1 A' 2940  
7 A 2863 -56 A' 2919  
8 A 1724 63 A' 1661  
9 A 1655 45 A' 1610  
10 A 1462 29 A' 1433  
11 A 1425 3 A' 1422  
12 A 1398 13 A' 1385  
13 A 1310 -6 A' 1316  
14 A 1296 -3 A' 1299  
15 A 1272 -8 A' 1280  
16 A 1171 5 A' 1166  
17 A 1058 21 A' 1037  
18 A 956 -29 A' 985  
19 A 881 19 A' 862  
20 A 462 -21 A' 483  
21 A 439 21 A' 418  
22 A 192 -20 A' 212  
23 A 2908 -63 A" 2971  
24 A 1450 -3 A" 1453  
25 A 1060 43 A" 1017  
26 A 1036 34 A" 1002  
27 A 988 76 A" 912  
28 A 955 56 A" 899  
29 A 843 23 A" 820  
30 A 635 20 A" 615  
31 A 245        
32 A 197        
33 A 122 -7 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9026

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.