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

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

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3130 70 A' 3060  
2 A' 3057 -3 A' 3060  
3 A' 3049 34 A' 3015  
4 A' 3041 43 A' 2998  
5 A' 3027 29 A' 2998  
6 A' 3013 75 A' 2938  
7 A' 2914 -5 A' 2919  
8 A' 1667 11 A' 1656  
9 A' 1615 13 A' 1602  
10 A' 1478 33 A' 1445  
11 A' 1453 18 A' 1435  
12 A' 1410 19 A' 1391  
13 A' 1385 28 A' 1357  
14 A' 1309 9 A' 1300  
15 A' 1280 26 A' 1254  
16 A' 1173 4 A' 1169  
17 A' 1052 27 A' 1025  
18 A' 952 -12 A' 964  
19 A' 872 32 A' 840  
20 A' 610 -17 A' 627  
21 A' 383 -19 A' 402  
22 A' 215 71 A' 144  
23 A" 2959 -16 A" 2975  
24 A" 1470 -1 A" 1471  
25 A" 1054 45 A" 1009  
26 A" 1019 22 A" 997  
27 A" 981 60 A" 921  
28 A" 926 20 A" 906  
29 A" 790 17 A" 773  
30 A" 632 5 A" 627  
31 A" 352 -104 A" 456  
32 A" 140 -31 A" 171  
33 A" 115        
The calculated vibrational frequencies were scaled by 0.962

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.