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

B3LYP/6-311G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3220 3112   15 A1   3097  
2 A1 3161 3054   39 A1   3015  
3 A1 3149 3043   13 A1   3030  
4 A1 3133 3027   12 A1   3015  
5 A1 1695 1637   15 A1   1622  
6 A1 1628 1573   3 A1   1570  
7 A1 1444 1395   3 A1   1392  
8 A1 1352 1306   -8 A1   1314  
9 A1 1295 1251   69 A1   1182  
10 A1 1109 1072   -11 A1   1083  
11 A1 897 866   -270 A1   1136  
12 A1 397 383   -10 A1   393  
13 A1 164 158   -9 A1   167  
14 A2 1035 1000   22 A2   978  
15 A2 975 942   22 A2   920  
16 A2 919 888   5 A2   883  
17 A2 731 707   -2 A2   709  
18 A2 332 321   -10 A2   331  
19 A2 152 147   -117 A2   264  
20 B1 1023 989   -1 B1   990  
21 B1 923 891   -19 B1   910  
22 B1 843 814   -4 B1   818  
23 B1 602 582   -7 B1   589  
24 B1 103 100   -258 B1   358  
25 B2 3220 3111   11 B2   3100  
26 B2 3146 3040   -40 B2   3080  
27 B2 3134 3028   -22 B2   3050  
28 B2 3126 3020   -30 B2   3050  
29 B2 1686 1629   17 B2   1612  
30 B2 1498 1448   -4 B2   1452  
31 B2 1398 1351   -4 B2   1355  
32 B2 1318 1273   -7 B2   1280  
33 B2 1219 1178   30 B2   1148  
34 B2 971 938   -12 B2   950  
35 B2 691 668   189 B2   479  
36 B2 354 342   99 B2   243  
The calculated vibrational frequencies were scaled by 0.9663

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.