return to home page

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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3110 50 A' 3060  
2 A' 3046 -14 A' 3060  
3 A' 3035 20 A' 3015  
4 A' 3024 26 A' 2998  
5 A' 3021 23 A' 2998  
6 A' 3000 62 A' 2938  
7 A' 2938 19 A' 2919  
8 A' 1620 -36 A' 1656  
9 A' 1575 -27 A' 1602  
10 A' 1519 74 A' 1445  
11 A' 1463 28 A' 1435  
12 A' 1425 34 A' 1391  
13 A' 1393 36 A' 1357  
14 A' 1320 20 A' 1300  
15 A' 1283 29 A' 1254  
16 A' 1161 -8 A' 1169  
17 A' 1059 34 A' 1025  
18 A' 928 -36 A' 964  
19 A' 841 1 A' 840  
20 A' 605 -22 A' 627  
21 A' 385 -17 A' 402  
22 A' 223 79 A' 144  
23 A" 2988 13 A" 2975  
24 A" 1516 45 A" 1471  
25 A" 1074 65 A" 1009  
26 A" 987 -10 A" 997  
27 A" 945 24 A" 921  
28 A" 898 -8 A" 906  
29 A" 765 -8 A" 773  
30 A" 607 -20 A" 627  
31 A" 335 -121 A" 456  
32 A" 111 -60 A" 171  
33 A" 93        
The calculated vibrational frequencies were scaled by 0.9545

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.