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

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

MP4/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3102 42 A' 3060  
2 A' 3041 -19 A' 3060  
3 A' 3028 13 A' 3015  
4 A' 3019 21 A' 2998  
5 A' 3012 14 A' 2998  
6 A' 2995 57 A' 2938  
7 A' 2930 11 A' 2919  
8 A' 1624 -32 A' 1656  
9 A' 1581 -21 A' 1602  
10 A' 1522 77 A' 1445  
11 A' 1466 31 A' 1435  
12 A' 1428 37 A' 1391  
13 A' 1397 40 A' 1357  
14 A' 1322 22 A' 1300  
15 A' 1283 29 A' 1254  
16 A' 1162 -7 A' 1169  
17 A' 1061 36 A' 1025  
18 A' 925 -39 A' 964  
19 A' 838 -2 A' 840  
20 A' 605 -22 A' 627  
21 A' 386 -16 A' 402  
22 A' 225 81 A' 144  
23 A" 2977 2 A" 2975  
24 A" 1520 49 A" 1471  
25 A" 1074 65 A" 1009  
26 A" 981 -16 A" 997  
27 A" 941 20 A" 921  
28 A" 891 -15 A" 906  
29 A" 761 -12 A" 773  
30 A" 605 -22 A" 627  
31 A" 335 -121 A" 456  
32 A" 114 -57 A" 171  
33 A" 101        
The calculated vibrational frequencies were scaled by 0.9698

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.