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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3084 -6 A' 3090  
2 A 3009 -6 A' 3015  
3 A 3000 -15 A' 3015  
4 A 2990 -25 A' 3015  
5 A 2985 -30 A' 3015  
6 A 2952 12 A' 2940  
7 A 2862 -57 A' 2919  
8 A 1694 33 A' 1661  
9 A 1618 8 A' 1610  
10 A 1490 57 A' 1433  
11 A 1439 17 A' 1422  
12 A 1424 39 A' 1385  
13 A 1323 7 A' 1316  
14 A 1305 6 A' 1299  
15 A 1292 12 A' 1280  
16 A 1187 21 A' 1166  
17 A 1076 39 A' 1037  
18 A 972 -13 A' 985  
19 A 892 30 A' 862  
20 A 464 -19 A' 483  
21 A 443 25 A' 418  
22 A 193 -19 A' 212  
23 A 2925 -46 A" 2971  
24 A 1480 27 A" 1453  
25 A 1086 69 A" 1017  
26 A 1043 41 A" 1002  
27 A 1001 89 A" 912  
28 A 976 77 A" 899  
29 A 864 44 A" 820  
30 A 645 30 A" 615  
31 A 247        
32 A 193        
33 A 127 -2 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9125

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.