return to home page

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

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

LSDA/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3128 68 A' 3060  
2 A' 3044 -16 A' 3060  
3 A' 3037 22 A' 3015  
4 A' 3030 32 A' 2998  
5 A' 3025 27 A' 2998  
6 A' 3015 77 A' 2938  
7 A' 2919 0 A' 2919  
8 A' 1682 26 A' 1656  
9 A' 1628 26 A' 1602  
10 A' 1424 -21 A' 1445  
11 A' 1406 -29 A' 1435  
12 A' 1351 -40 A' 1391  
13 A' 1326 -31 A' 1357  
14 A' 1250 -50 A' 1300  
15 A' 1227 -27 A' 1254  
16 A' 1152 -17 A' 1169  
17 A' 1023 -2 A' 1025  
18 A' 943 -21 A' 964  
19 A' 884 44 A' 840  
20 A' 592 -35 A' 627  
21 A' 373 -29 A' 402  
22 A' 218 74 A' 144  
23 A" 2976 1 A" 2975  
24 A" 1409 -62 A" 1471  
25 A" 999 -10 A" 1009  
26 A" 986 -11 A" 997  
27 A" 934 13 A" 921  
28 A" 861 -45 A" 906  
29 A" 770 -3 A" 773  
30 A" 618 -9 A" 627  
31 A" 340 -116 A" 456  
32 A" 167 -4 A" 171  
33 A" 130        
The calculated vibrational frequencies were scaled by 0.9813

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.