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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3161 101 A' 3060  
2 A 3104 44 A' 3060  
3 A' 3078 63 A' 3015  
4 A 3068 70 A' 2998  
5 A' 3052 54 A' 2998  
6 A 3061 123 A' 2938  
7 A' 2940 21 A' 2919  
8 A 2935 1279 A' 1656  
9 A' 1610 8 A' 1602  
10 A 1617 172 A' 1445  
11 A' 1408 -27 A' 1435  
12 A 1476 85 A' 1391  
13 A' 1332 -25 A' 1357  
14 A 1389 89 A' 1300  
15 A' 1207 -47 A' 1254  
16 A 1258 89 A' 1169  
17 A' 1003 -22 A' 1025  
18 A 1088 124 A' 964  
19 A' 844 4 A' 840  
20 A 1010 383 A' 627  
21 A' 353 -49 A' 402  
22 A 967 823 A' 144  
23 A" 3068 93 A" 2975  
24 A 875 -596 A" 1471  
25 A" 1020 11 A" 1009  
26 A 774 -223 A" 997  
27 A" 947 26 A" 921  
28 A 556 -350 A" 906  
29 A" 747 -26 A" 773  
30 A 214 -413 A" 627  
31 A" 328 -128 A" 456  
32 A 156 -15 A" 171  
33 A" 97        
The calculated vibrational frequencies were scaled by 0.8789

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.