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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3120 30 A' 3090  
2 A 3039 24 A' 3015  
3 A 3035 20 A' 3015  
4 A 3028 13 A' 3015  
5 A 3021 6 A' 3015  
6 A 3003 63 A' 2940  
7 A 2919 -0 A' 2919  
8 A 1662 1 A' 1661  
9 A 1619 9 A' 1610  
10 A 1483 50 A' 1433  
11 A 1433 11 A' 1422  
12 A 1395 10 A' 1385  
13 A 1316 -0 A' 1316  
14 A 1298 -1 A' 1299  
15 A 1282 2 A' 1280  
16 A 1176 10 A' 1166  
17 A 1064 27 A' 1037  
18 A 971 -14 A' 985  
19 A 889 27 A' 862  
20 A 475 -8 A' 483  
21 A 444 26 A' 418  
22 A 191 -21 A' 212  
23 A 2968 -3 A" 2971  
24 A 1474 21 A" 1453  
25 A 1052 35 A" 1017  
26 A 1014 12 A" 1002  
27 A 956 44 A" 912  
28 A 914 15 A" 899  
29 A 829 9 A" 820  
30 A 624 9 A" 615  
31 A 246        
32 A 199        
33 A 130 1 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9567

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.