return to home page

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

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

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3155 95 A' 3060  
2 A' 3075 15 A' 3060  
3 A' 3068 53 A' 3015  
4 A' 3055 57 A' 2998  
5 A' 3054 56 A' 2998  
6 A' 3042 104 A' 2938  
7 A' 2939 20 A' 2919  
8 A' 1659 3 A' 1656  
9 A' 1608 6 A' 1602  
10 A' 1411 -34 A' 1445  
11 A' 1390 -45 A' 1435  
12 A' 1340 -51 A' 1391  
13 A' 1320 -37 A' 1357  
14 A' 1254 -46 A' 1300  
15 A' 1233 -21 A' 1254  
16 A' 1147 -22 A' 1169  
17 A' 1015 -10 A' 1025  
18 A' 938 -26 A' 964  
19 A' 874 34 A' 840  
20 A' 596 -31 A' 627  
21 A' 374 -28 A' 402  
22 A' 206 62 A' 144  
23 A" 2993 18 A" 2975  
24 A" 1390 -81 A" 1471  
25 A" 1000 -9 A" 1009  
26 A" 993 -4 A" 997  
27 A" 944 23 A" 921  
28 A" 872 -34 A" 906  
29 A" 775 2 A" 773  
30 A" 621 -6 A" 627  
31 A" 345 -111 A" 456  
32 A" 154 -17 A" 171  
33 A" 125        
The calculated vibrational frequencies were scaled by 0.9942

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.