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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3131 71 A' 3060  
2 A' 3068 8 A' 3060  
3 A' 3059 44 A' 3015  
4 A' 3042 44 A' 2998  
5 A' 3038 40 A' 2998  
6 A' 3028 90 A' 2938  
7 A' 2933 14 A' 2919  
8 A' 1665 9 A' 1656  
9 A' 1618 16 A' 1602  
10 A' 1485 40 A' 1445  
11 A' 1449 14 A' 1435  
12 A' 1400 9 A' 1391  
13 A' 1384 27 A' 1357  
14 A' 1301 1 A' 1300  
15 A' 1272 18 A' 1254  
16 A' 1162 -7 A' 1169  
17 A' 1045 20 A' 1025  
18 A' 942 -22 A' 964  
19 A' 865 25 A' 840  
20 A' 609 -18 A' 627  
21 A' 383 -19 A' 402  
22 A' 210 66 A' 144  
23 A" 2979 4 A" 2975  
24 A" 1484 13 A" 1471  
25 A" 1053 44 A" 1009  
26 A" 1016 19 A" 997  
27 A" 979 58 A" 921  
28 A" 928 22 A" 906  
29 A" 786 13 A" 773  
30 A" 627 0 A" 627  
31 A" 344 -112 A" 456  
32 A" 139 -32 A" 171  
33 A" 112        
The calculated vibrational frequencies were scaled by 0.9567

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.