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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3120 60 A' 3060  
2 A' 3059 -1 A' 3060  
3 A' 3048 33 A' 3015  
4 A' 3034 36 A' 2998  
5 A' 3029 31 A' 2998  
6 A' 3017 79 A' 2938  
7 A' 2922 3 A' 2919  
8 A' 1658 2 A' 1656  
9 A' 1612 10 A' 1602  
10 A' 1485 40 A' 1445  
11 A' 1450 15 A' 1435  
12 A' 1402 11 A' 1391  
13 A' 1384 27 A' 1357  
14 A' 1311 11 A' 1300  
15 A' 1275 21 A' 1254  
16 A' 1164 -5 A' 1169  
17 A' 1051 26 A' 1025  
18 A' 942 -22 A' 964  
19 A' 864 24 A' 840  
20 A' 610 -17 A' 627  
21 A' 387 -15 A' 402  
22 A' 220 76 A' 144  
23 A" 2968 -7 A" 2975  
24 A" 1482 11 A" 1471  
25 A" 1051 42 A" 1009  
26 A" 1014 17 A" 997  
27 A" 976 55 A" 921  
28 A" 924 18 A" 906  
29 A" 784 11 A" 773  
30 A" 625 -2 A" 627  
31 A" 343 -113 A" 456  
32 A" 138 -33 A" 171  
33 A" 110        
The calculated vibrational frequencies were scaled by 0.9546

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.