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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3123 63 A' 3060  
2 A' 3061 1 A' 3060  
3 A' 3050 35 A' 3015  
4 A' 3037 39 A' 2998  
5 A' 3031 33 A' 2998  
6 A' 3019 81 A' 2938  
7 A' 2924 5 A' 2919  
8 A' 1654 -2 A' 1656  
9 A' 1610 8 A' 1602  
10 A' 1487 42 A' 1445  
11 A' 1452 17 A' 1435  
12 A' 1403 12 A' 1391  
13 A' 1386 29 A' 1357  
14 A' 1313 13 A' 1300  
15 A' 1278 24 A' 1254  
16 A' 1164 -5 A' 1169  
17 A' 1052 27 A' 1025  
18 A' 942 -22 A' 964  
19 A' 863 23 A' 840  
20 A' 610 -17 A' 627  
21 A' 387 -15 A' 402  
22 A' 219 75 A' 144  
23 A" 2969 -6 A" 2975  
24 A" 1485 14 A" 1471  
25 A" 1051 42 A" 1009  
26 A" 1013 16 A" 997  
27 A" 973 52 A" 921  
28 A" 919 13 A" 906  
29 A" 783 10 A" 773  
30 A" 625 -2 A" 627  
31 A" 343 -113 A" 456  
32 A" 139 -32 A" 171  
33 A" 111        
The calculated vibrational frequencies were scaled by 0.9612

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.