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

B1B95/6-31+G**

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 3266 3124   27 A1   3097  
2 A1 3201 3062   47 A1   3015  
3 A1 3185 3047   17 A1   3030  
4 A1 3170 3032   17 A1   3015  
5 A1 1717 1642   20 A1   1622  
6 A1 1643 1572   2 A1   1570  
7 A1 1437 1374   -18 A1   1392  
8 A1 1357 1298   -16 A1   1314  
9 A1 1290 1234   52 A1   1182  
10 A1 1104 1056   -27 A1   1083  
11 A1 901 862   -274 A1   1136  
12 A1 393 376   -17 A1   393  
13 A1 174 167   -0 A1   167  
14 A2 1035 990   12 A2   978  
15 A2 978 936   16 A2   920  
16 A2 931 890   7 A2   883  
17 A2 727 696   -13 A2   709  
18 A2 329 315   -16 A2   331  
19 A2 144 138   -126 A2   264  
20 B1 1021 977   -13 B1   990  
21 B1 935 894   -16 B1   910  
22 B1 843 806   -12 B1   818  
23 B1 599 573   -16 B1   589  
24 B1 100 96   -262 B1   358  
25 B2 3266 3124   24 B2   3100  
26 B2 3183 3045   -35 B2   3080  
27 B2 3170 3032   -18 B2   3050  
28 B2 3164 3027   -23 B2   3050  
29 B2 1701 1627   15 B2   1612  
30 B2 1489 1424   -28 B2   1452  
31 B2 1386 1326   -29 B2   1355  
32 B2 1300 1244   -36 B2   1280  
33 B2 1216 1164   16 B2   1148  
34 B2 966 924   -26 B2   950  
35 B2 685 655   176 B2   479  
36 B2 346 331   88 B2   243  
The calculated vibrational frequencies were scaled by 0.9566

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.