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

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

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3104 44 A' 3060  
2 A' 3043 -17 A' 3060  
3 A' 3032 17 A' 3015  
4 A' 3018 20 A' 2998  
5 A' 3013 15 A' 2998  
6 A' 3001 63 A' 2938  
7 A' 2906 -13 A' 2919  
8 A' 1649 -7 A' 1656  
9 A' 1603 1 A' 1602  
10 A' 1477 32 A' 1445  
11 A' 1442 7 A' 1435  
12 A' 1394 3 A' 1391  
13 A' 1376 19 A' 1357  
14 A' 1305 5 A' 1300  
15 A' 1269 15 A' 1254  
16 A' 1158 -11 A' 1169  
17 A' 1045 20 A' 1025  
18 A' 937 -27 A' 964  
19 A' 859 19 A' 840  
20 A' 607 -20 A' 627  
21 A' 385 -17 A' 402  
22 A' 219 75 A' 144  
23 A" 2952 -23 A" 2975  
24 A" 1474 3 A" 1471  
25 A" 1046 37 A" 1009  
26 A" 1009 12 A" 997  
27 A" 971 50 A" 921  
28 A" 919 13 A" 906  
29 A" 780 7 A" 773  
30 A" 622 -5 A" 627  
31 A" 341 -115 A" 456  
32 A" 137 -34 A" 171  
33 A" 109        
The calculated vibrational frequencies were scaled by 0.9496

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.