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

LSDA/6-31G**

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3129 69 A' 3060  
2 A' 3045 -15 A' 3060  
3 A' 3033 18 A' 3015  
4 A' 3028 30 A' 2998  
5 A' 3025 27 A' 2998  
6 A' 3016 78 A' 2938  
7 A' 2918 -1 A' 2919  
8 A' 1679 23 A' 1656  
9 A' 1625 23 A' 1602  
10 A' 1409 -36 A' 1445  
11 A' 1391 -44 A' 1435  
12 A' 1336 -55 A' 1391  
13 A' 1312 -45 A' 1357  
14 A' 1238 -62 A' 1300  
15 A' 1217 -37 A' 1254  
16 A' 1144 -25 A' 1169  
17 A' 1015 -10 A' 1025  
18 A' 937 -27 A' 964  
19 A' 880 40 A' 840  
20 A' 591 -36 A' 627  
21 A' 372 -30 A' 402  
22 A' 216 72 A' 144  
23 A" 2978 3 A" 2975  
24 A" 1390 -81 A" 1471  
25 A" 989 -20 A" 1009  
26 A" 983 -14 A" 997  
27 A" 932 11 A" 921  
28 A" 863 -43 A" 906  
29 A" 768 -5 A" 773  
30 A" 616 -11 A" 627  
31 A" 340 -116 A" 456  
32 A" 165 -6 A" 171  
33 A" 130        
The calculated vibrational frequencies were scaled by 0.9813

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.