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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3160 100 A' 3060  
2 A 3102 42 A' 3060  
3 A' 3075 60 A' 3015  
4 A 3064 66 A' 2998  
5 A' 3049 51 A' 2998  
6 A 3059 121 A' 2938  
7 A' 2937 18 A' 2919  
8 A 2933 1277 A' 1656  
9 A' 1604 2 A' 1602  
10 A 1610 165 A' 1445  
11 A' 1409 -26 A' 1435  
12 A 1477 86 A' 1391  
13 A' 1332 -25 A' 1357  
14 A 1389 89 A' 1300  
15 A' 1208 -46 A' 1254  
16 A 1258 89 A' 1169  
17 A' 1003 -22 A' 1025  
18 A 1086 122 A' 964  
19 A' 843 3 A' 840  
20 A 1010 383 A' 627  
21 A' 353 -49 A' 402  
22 A 964 820 A' 144  
23 A" 3064 89 A" 2975  
24 A 870 -601 A" 1471  
25 A" 1019 10 A" 1009  
26 A 771 -226 A" 997  
27 A" 944 23 A" 921  
28 A 556 -350 A" 906  
29 A" 745 -28 A" 773  
30 A 214 -413 A" 627  
31 A" 327 -129 A" 456  
32 A 155 -16 A" 171  
33 A" 99        
The calculated vibrational frequencies were scaled by 0.885

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.