return to home page

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

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

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3058 -2 A' 3060  
2 A' 3021 -39 A' 3060  
3 A' 3003 -12 A' 3015  
4 A' 2982 -16 A' 2998  
5 A' 2979 -19 A' 2998  
6 A' 2958 20 A' 2938  
7 A' 2874 -45 A' 2919  
8 A' 1708 52 A' 1656  
9 A' 1634 32 A' 1602  
10 A' 1471 26 A' 1445  
11 A' 1445 10 A' 1435  
12 A' 1406 15 A' 1391  
13 A' 1367 10 A' 1357  
14 A' 1300 -0 A' 1300  
15 A' 1261 7 A' 1254  
16 A' 1158 -11 A' 1169  
17 A' 1041 16 A' 1025  
18 A' 926 -38 A' 964  
19 A' 853 13 A' 840  
20 A' 592 -35 A' 627  
21 A' 376 -26 A' 402  
22 A' 213 69 A' 144  
23 A" 2909 -66 A" 2975  
24 A" 1463 -8 A" 1471  
25 A" 1059 50 A" 1009  
26 A" 1028 31 A" 997  
27 A" 995 74 A" 921  
28 A" 950 44 A" 906  
29 A" 793 20 A" 773  
30 A" 629 2 A" 627  
31 A" 357 -99 A" 456  
32 A" 117 -54 A" 171  
33 A" 104        
The calculated vibrational frequencies were scaled by 0.9044

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.