return to home page

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

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

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3122 32 A' 3090  
2 A 3035 20 A' 3015  
3 A 3029 14 A' 3015  
4 A 3023 8 A' 3015  
5 A 3018 3 A' 3015  
6 A 3003 63 A' 2940  
7 A 2911 -8 A' 2919  
8 A 1669 8 A' 1661  
9 A 1614 4 A' 1610  
10 A 1425 -8 A' 1433  
11 A 1387 -35 A' 1422  
12 A 1348 -37 A' 1385  
13 A 1277 -39 A' 1316  
14 A 1261 -38 A' 1299  
15 A 1234 -46 A' 1280  
16 A 1161 -5 A' 1166  
17 A 1064 27 A' 1037  
18 A 946 -39 A' 985  
19 A 870 8 A' 862  
20 A 462 -21 A' 483  
21 A 429 11 A' 418  
22 A 187 -25 A' 212  
23 A 2967 -4 A" 2971  
24 A 1411 -42 A" 1453  
25 A 1011 -6 A" 1017  
26 A 997 -5 A" 1002  
27 A 936 24 A" 912  
28 A 885 -14 A" 899  
29 A 807 -13 A" 820  
30 A 617 2 A" 615  
31 A 247        
32 A 201        
33 A 129 0 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9566

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.