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

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

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3067 7 A' 3060  
2 A 3001 -59 A' 3060  
3 A' 3006 -9 A' 3015  
4 A 2988 -10 A' 2998  
5 A' 2984 -14 A' 2998  
6 A 2941 3 A' 2938  
7 A' 2873 -46 A' 2919  
8 A 2869 1213 A' 1656  
9 A' 1641 39 A' 1602  
10 A 1671 226 A' 1445  
11 A' 1446 11 A' 1435  
12 A 1460 69 A' 1391  
13 A' 1369 12 A' 1357  
14 A 1408 108 A' 1300  
15 A' 1260 6 A' 1254  
16 A 1303 134 A' 1169  
17 A' 1038 13 A' 1025  
18 A 1105 141 A' 964  
19 A' 854 14 A' 840  
20 A 1053 426 A' 627  
21 A' 374 -28 A' 402  
22 A 997 853 A' 144  
23 A" 2911 -64 A" 2975  
24 A 958 -513 A" 1471  
25 A" 1059 50 A" 1009  
26 A 823 -174 A" 997  
27 A" 999 78 A" 921  
28 A 551 -355 A" 906  
29 A" 793 20 A" 773  
30 A 240 -387 A" 627  
31 A" 356 -100 A" 456  
32 A 175 4 A" 171  
33 A" 105        
The calculated vibrational frequencies were scaled by 0.8985

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.