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

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

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3154 94 A' 3060  
2 A' 3077 17 A' 3060  
3 A' 3070 55 A' 3015  
4 A' 3059 61 A' 2998  
5 A' 3051 53 A' 2998  
6 A' 3038 100 A' 2938  
7 A' 2939 20 A' 2919  
8 A' 1651 -5 A' 1656  
9 A' 1605 3 A' 1602  
10 A' 1430 -15 A' 1445  
11 A' 1411 -24 A' 1435  
12 A' 1362 -29 A' 1391  
13 A' 1344 -13 A' 1357  
14 A' 1275 -25 A' 1300  
15 A' 1250 -4 A' 1254  
16 A' 1155 -14 A' 1169  
17 A' 1027 2 A' 1025  
18 A' 941 -23 A' 964  
19 A' 871 31 A' 840  
20 A' 602 -25 A' 627  
21 A' 380 -22 A' 402  
22 A' 208 64 A' 144  
23 A" 2977 2 A" 2975  
24 A" 1413 -58 A" 1471  
25 A" 1016 7 A" 1009  
26 A" 1009 12 A" 997  
27 A" 959 38 A" 921  
28 A" 885 -21 A" 906  
29 A" 785 12 A" 773  
30 A" 629 2 A" 627  
31 A" 351 -105 A" 456  
32 A" 152 -19 A" 171  
33 A" 124        
The calculated vibrational frequencies were scaled by 1.0016

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.