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

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

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3118 28 A' 3090  
2 A 3037 22 A' 3015  
3 A 3034 19 A' 3015  
4 A 3025 10 A' 3015  
5 A 3020 5 A' 3015  
6 A 2999 59 A' 2940  
7 A 2913 -6 A' 2919  
8 A 1656 -5 A' 1661  
9 A 1615 5 A' 1610  
10 A 1486 53 A' 1433  
11 A 1437 15 A' 1422  
12 A 1398 13 A' 1385  
13 A 1320 4 A' 1316  
14 A 1302 3 A' 1299  
15 A 1287 7 A' 1280  
16 A 1179 13 A' 1166  
17 A 1065 28 A' 1037  
18 A 973 -12 A' 985  
19 A 892 30 A' 862  
20 A 477 -6 A' 483  
21 A 449 31 A' 418  
22 A 194 -18 A' 212  
23 A 2961 -10 A" 2971  
24 A 1477 24 A" 1453  
25 A 1054 37 A" 1017  
26 A 1015 13 A" 1002  
27 A 956 44 A" 912  
28 A 912 13 A" 899  
29 A 829 9 A" 820  
30 A 624 9 A" 615  
31 A 246        
32 A 195        
33 A 128 -1 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9594

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.