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

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

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3080 20 A' 3060  
2 A' 3036 -24 A' 3060  
3 A' 3019 4 A' 3015  
4 A' 2996 -2 A' 2998  
5 A' 2994 -4 A' 2998  
6 A' 2980 42 A' 2938  
7 A' 2883 -36 A' 2919  
8 A' 1721 65 A' 1656  
9 A' 1644 42 A' 1602  
10 A' 1445 -0 A' 1445  
11 A' 1429 -6 A' 1435  
12 A' 1386 -5 A' 1391  
13 A' 1354 -3 A' 1357  
14 A' 1287 -13 A' 1300  
15 A' 1252 -2 A' 1254  
16 A' 1153 -16 A' 1169  
17 A' 1032 7 A' 1025  
18 A' 928 -36 A' 964  
19 A' 858 18 A' 840  
20 A' 593 -34 A' 627  
21 A' 375 -27 A' 402  
22 A' 213 69 A' 144  
23 A" 2931 -44 A" 2975  
24 A" 1434 -37 A" 1471  
25 A" 1052 43 A" 1009  
26 A" 1026 29 A" 997  
27 A" 993 72 A" 921  
28 A" 950 44 A" 906  
29 A" 795 22 A" 773  
30 A" 631 4 A" 627  
31 A" 359 -97 A" 456  
32 A" 130 -41 A" 171  
33 A" 109        
The calculated vibrational frequencies were scaled by 0.908

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.