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

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

CID/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3092 32 A' 3060  
2 A' 3029 -31 A' 3060  
3 A' 3019 4 A' 3015  
4 A' 3007 9 A' 2998  
5 A' 2992 -6 A' 2998  
6 A' 2982 44 A' 2938  
7 A' 2897 -22 A' 2919  
8 A' 1693 37 A' 1656  
9 A' 1623 21 A' 1602  
10 A' 1488 43 A' 1445  
11 A' 1455 20 A' 1435  
12 A' 1424 33 A' 1391  
13 A' 1387 30 A' 1357  
14 A' 1315 15 A' 1300  
15 A' 1280 26 A' 1254  
16 A' 1170 1 A' 1169  
17 A' 1054 29 A' 1025  
18 A' 945 -19 A' 964  
19 A' 865 25 A' 840  
20 A' 605 -22 A' 627  
21 A' 381 -21 A' 402  
22 A' 217 73 A' 144  
23 A" 2946 -29 A" 2975  
24 A" 1476 5 A" 1471  
25 A" 1069 60 A" 1009  
26 A" 992 -5 A" 997  
27 A" 959 38 A" 921  
28 A" 927 21 A" 906  
29 A" 772 -1 A" 773  
30 A" 612 -15 A" 627  
31 A" 344 -112 A" 456  
32 A" 99 -72 A" 171  
33 A" 89        
The calculated vibrational frequencies were scaled by 0.9352

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.