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

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

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3136 76 A' 3060  
2 A' 3062 2 A' 3060  
3 A' 3053 38 A' 3015  
4 A' 3042 44 A' 2998  
5 A' 3034 36 A' 2998  
6 A' 3022 84 A' 2938  
7 A' 2918 -1 A' 2919  
8 A' 1682 26 A' 1656  
9 A' 1623 21 A' 1602  
10 A' 1468 23 A' 1445  
11 A' 1443 8 A' 1435  
12 A' 1400 9 A' 1391  
13 A' 1375 18 A' 1357  
14 A' 1297 -3 A' 1300  
15 A' 1272 18 A' 1254  
16 A' 1169 0 A' 1169  
17 A' 1047 22 A' 1025  
18 A' 954 -10 A' 964  
19 A' 877 37 A' 840  
20 A' 606 -21 A' 627  
21 A' 378 -24 A' 402  
22 A' 212 68 A' 144  
23 A" 2974 -1 A" 2975  
24 A" 1459 -12 A" 1471  
25 A" 1047 38 A" 1009  
26 A" 1016 19 A" 997  
27 A" 981 60 A" 921  
28 A" 932 26 A" 906  
29 A" 789 16 A" 773  
30 A" 631 4 A" 627  
31 A" 350 -106 A" 456  
32 A" 134 -37 A" 171  
33 A" 114        
The calculated vibrational frequencies were scaled by 0.9537

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.