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

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

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3072 12 A' 3060  
2 A 3001 -59 A' 3060  
3 A' 3011 -4 A' 3015  
4 A 2990 -8 A' 2998  
5 A' 2988 -10 A' 2998  
6 A 2942 4 A' 2938  
7 A' 2873 -46 A' 2919  
8 A 2868 1212 A' 1656  
9 A' 1630 28 A' 1602  
10 A 1661 216 A' 1445  
11 A' 1442 7 A' 1435  
12 A 1448 57 A' 1391  
13 A' 1364 7 A' 1357  
14 A 1398 98 A' 1300  
15 A' 1258 4 A' 1254  
16 A 1301 132 A' 1169  
17 A' 1038 13 A' 1025  
18 A 1106 142 A' 964  
19 A' 855 15 A' 840  
20 A 1053 426 A' 627  
21 A' 375 -27 A' 402  
22 A 990 846 A' 144  
23 A" 2913 -62 A" 2975  
24 A 958 -513 A" 1471  
25 A" 1057 48 A" 1009  
26 A 825 -172 A" 997  
27 A" 996 75 A" 921  
28 A 552 -354 A" 906  
29 A" 791 18 A" 773  
30 A 241 -386 A" 627  
31 A" 357 -99 A" 456  
32 A 175 4 A" 171  
33 A" 99        
The calculated vibrational frequencies were scaled by 0.9042

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.