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

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

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3130 70 A' 3060  
2 A' 3055 -5 A' 3060  
3 A' 3047 32 A' 3015  
4 A' 3037 39 A' 2998  
5 A' 3027 29 A' 2998  
6 A' 3015 77 A' 2938  
7 A' 2911 -8 A' 2919  
8 A' 1669 13 A' 1656  
9 A' 1614 12 A' 1602  
10 A' 1468 23 A' 1445  
11 A' 1444 9 A' 1435  
12 A' 1400 9 A' 1391  
13 A' 1375 18 A' 1357  
14 A' 1300 0 A' 1300  
15 A' 1274 20 A' 1254  
16 A' 1170 1 A' 1169  
17 A' 1047 22 A' 1025  
18 A' 953 -11 A' 964  
19 A' 875 35 A' 840  
20 A' 607 -20 A' 627  
21 A' 380 -22 A' 402  
22 A' 212 68 A' 144  
23 A" 2966 -9 A" 2975  
24 A" 1460 -11 A" 1471  
25 A" 1046 37 A" 1009  
26 A" 1014 17 A" 997  
27 A" 977 56 A" 921  
28 A" 925 19 A" 906  
29 A" 787 14 A" 773  
30 A" 629 2 A" 627  
31 A" 349 -107 A" 456  
32 A" 137 -34 A" 171  
33 A" 113        
The calculated vibrational frequencies were scaled by 0.9577

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.