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

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

CISD/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3079 19 A' 3060  
2 A' 3029 -31 A' 3060  
3 A' 3015 0 A' 3015  
4 A' 3002 4 A' 2998  
5 A' 2992 -6 A' 2998  
6 A' 2982 44 A' 2938  
7 A' 2907 -12 A' 2919  
8 A' 1670 14 A' 1656  
9 A' 1613 11 A' 1602  
10 A' 1505 60 A' 1445  
11 A' 1461 26 A' 1435  
12 A' 1422 31 A' 1391  
13 A' 1395 38 A' 1357  
14 A' 1323 23 A' 1300  
15 A' 1282 28 A' 1254  
16 A' 1160 -9 A' 1169  
17 A' 1058 33 A' 1025  
18 A' 923 -41 A' 964  
19 A' 840 0 A' 840  
20 A' 606 -21 A' 627  
21 A' 387 -15 A' 402  
22 A' 223 79 A' 144  
23 A" 2948 -27 A" 2975  
24 A" 1501 30 A" 1471  
25 A" 1074 65 A" 1009  
26 A" 1006 9 A" 997  
27 A" 976 55 A" 921  
28 A" 939 33 A" 906  
29 A" 781 8 A" 773  
30 A" 617 -10 A" 627  
31 A" 344 -112 A" 456  
32 A" 111 -60 A" 171  
33 A" 93        
The calculated vibrational frequencies were scaled by 0.9344

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.