return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

B1B95/cc-pVDZ

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 3264 3138   41 A1   3097  
2 A1 3192 3068   53 A1   3015  
3 A1 3180 3057   27 A1   3030  
4 A1 3159 3037   22 A1   3015  
5 A1 1724 1657   35 A1   1622  
6 A1 1649 1585   15 A1   1570  
7 A1 1414 1360   -32 A1   1392  
8 A1 1328 1277   -37 A1   1314  
9 A1 1278 1228   46 A1   1182  
10 A1 1092 1050   -33 A1   1083  
11 A1 901 866   -270 A1   1136  
12 A1 392 377   -16 A1   393  
13 A1 163 157   -10 A1   167  
14 A2 1040 999   21 A2   978  
15 A2 982 944   24 A2   920  
16 A2 926 890   7 A2   883  
17 A2 734 706   -3 A2   709  
18 A2 332 319   -12 A2   331  
19 A2 157 151   -113 A2   264  
20 B1 1023 984   -6 B1   990  
21 B1 929 893   -17 B1   910  
22 B1 849 816   -2 B1   818  
23 B1 604 581   -8 B1   589  
24 B1 104 100   -258 B1   358  
25 B2 3264 3137   37 B2   3100  
26 B2 3177 3054   -26 B2   3080  
27 B2 3161 3038   -12 B2   3050  
28 B2 3157 3034   -16 B2   3050  
29 B2 1706 1640   28 B2   1612  
30 B2 1472 1415   -37 B2   1452  
31 B2 1371 1317   -38 B2   1355  
32 B2 1285 1235   -45 B2   1280  
33 B2 1209 1162   14 B2   1148  
34 B2 961 924   -26 B2   950  
35 B2 684 657   178 B2   479  
36 B2 347 334   91 B2   243  
The calculated vibrational frequencies were scaled by 0.9612

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.