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

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

B3PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3113 53 A' 3060  
2 A 3030 -30 A' 3060  
3 A' 3039 24 A' 3015  
4 A 3021 23 A' 2998  
5 A' 3022 24 A' 2998  
6 A 2996 58 A' 2938  
7 A' 2914 -5 A' 2919  
8 A 2909 1253 A' 1656  
9 A' 1604 2 A' 1602  
10 A 1626 181 A' 1445  
11 A' 1410 -25 A' 1435  
12 A 1417 26 A' 1391  
13 A' 1336 -21 A' 1357  
14 A 1353 53 A' 1300  
15 A' 1238 -16 A' 1254  
16 A 1273 104 A' 1169  
17 A' 1020 -5 A' 1025  
18 A 1101 137 A' 964  
19 A' 864 24 A' 840  
20 A 1021 394 A' 627  
21 A' 372 -30 A' 402  
22 A 971 827 A' 144  
23 A" 2960 -15 A" 2975  
24 A 896 -575 A" 1471  
25 A" 1014 5 A" 1009  
26 A 800 -197 A" 997  
27 A" 955 34 A" 921  
28 A 551 -355 A" 906  
29 A" 775 2 A" 773  
30 A 236 -391 A" 627  
31 A" 346 -110 A" 456  
32 A 174 3 A" 171  
33 A" 116        
The calculated vibrational frequencies were scaled by 0.9631

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.