return to home page

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

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

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3063 3 A' 3060  
2 A' 3025 -35 A' 3060  
3 A' 3006 -9 A' 3015  
4 A' 2987 -11 A' 2998  
5 A' 2983 -15 A' 2998  
6 A' 2960 22 A' 2938  
7 A' 2873 -46 A' 2919  
8 A' 1702 46 A' 1656  
9 A' 1630 28 A' 1602  
10 A' 1465 20 A' 1445  
11 A' 1447 12 A' 1435  
12 A' 1404 13 A' 1391  
13 A' 1370 13 A' 1357  
14 A' 1302 2 A' 1300  
15 A' 1261 7 A' 1254  
16 A' 1162 -7 A' 1169  
17 A' 1042 17 A' 1025  
18 A' 928 -36 A' 964  
19 A' 855 15 A' 840  
20 A' 595 -32 A' 627  
21 A' 377 -25 A' 402  
22 A' 215 71 A' 144  
23 A" 2907 -68 A" 2975  
24 A" 1457 -14 A" 1471  
25 A" 1066 57 A" 1009  
26 A" 1034 37 A" 997  
27 A" 1004 83 A" 921  
28 A" 966 60 A" 906  
29 A" 801 28 A" 773  
30 A" 636 9 A" 627  
31 A" 363 -93 A" 456  
32 A" 127 -44 A" 171  
33 A" 109        
The calculated vibrational frequencies were scaled by 0.9104

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.