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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' 3125 65 A' 3060  
2 A' 3062 2 A' 3060  
3 A' 3054 39 A' 3015  
4 A' 3036 38 A' 2998  
5 A' 3033 35 A' 2998  
6 A' 3023 85 A' 2938  
7 A' 2927 8 A' 2919  
8 A' 1661 5 A' 1656  
9 A' 1615 13 A' 1602  
10 A' 1482 37 A' 1445  
11 A' 1447 12 A' 1435  
12 A' 1397 6 A' 1391  
13 A' 1382 25 A' 1357  
14 A' 1299 -1 A' 1300  
15 A' 1270 16 A' 1254  
16 A' 1160 -9 A' 1169  
17 A' 1043 18 A' 1025  
18 A' 940 -24 A' 964  
19 A' 863 23 A' 840  
20 A' 607 -20 A' 627  
21 A' 383 -19 A' 402  
22 A' 209 65 A' 144  
23 A" 2974 -1 A" 2975  
24 A" 1481 10 A" 1471  
25 A" 1051 42 A" 1009  
26 A" 1014 17 A" 997  
27 A" 977 56 A" 921  
28 A" 926 20 A" 906  
29 A" 785 12 A" 773  
30 A" 626 -1 A" 627  
31 A" 343 -113 A" 456  
32 A" 138 -33 A" 171  
33 A" 112        
The calculated vibrational frequencies were scaled by 0.9549

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.