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Compare vibrational frequencies in CCCBDB for C6H8 ((E)-hexa-1,3,5-triene)

LSDA/6-31G**

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3133 48 Ag 3085  
2 Ag 3035 -19 Ag 3054  
3 Ag 3021 -33 Ag 3054  
4 Ag 3008 19 Ag 2989  
5 Ag 1657 30 Ag 1627  
6 Ag 1596 17 Ag 1579  
7 Ag 1356 -44 Ag 1400  
8 Ag 1251 -37 Ag 1288  
9 Ag 1241 21 Ag 1220  
10 Ag 1176 -16 Ag 1192  
11 Ag 901 -33 Ag 934  
12 Ag 433 -11 Ag 444  
13 Ag 329 -26 Ag 355  
14 Au 1002 -11 Au 1013  
15 Au 909 -32 Au 941  
16 Au 858 -43 Au 901  
17 Au 679 -4 Au 683  
18 Au 254   Au    
19 Au 100 10 Au 90  
20 Bg 968 -20 Bg 988  
21 Bg 874 -54 Bg 928  
22 Bg 849 -23 Bg 872  
23 Bg 592   Bg    
24 Bg 233 16 Bg 217  
25 Bu 3133 34 Bu 3099  
26 Bu 3035 -10 Bu 3045  
27 Bu 3022 3 Bu 3019  
28 Bu 3011 58 Bu 2953  
29 Bu 1652 23 Bu 1629  
30 Bu 1387 -45 Bu 1432  
31 Bu 1251 -44 Bu 1295  
32 Bu 1201 -54 Bu 1255  
33 Bu 1140 -46 Bu 1186  
34 Bu 936 -27 Bu 963  
35 Bu 513 -77 Bu 590  
36 Bu 136 -34 Bu 170  
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.