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)

PBEPBE/3-21G

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 3176 3147   50 A1   3097  
2 A1 3107 3079   64 A1   3015  
3 A1 3093 3065   35 A1   3030  
4 A1 3085 3057   42 A1   3015  
5 A1 1626 1611   -11 A1   1622  
6 A1 1581 1567   -3 A1   1570  
7 A1 1438 1424   32 A1   1392  
8 A1 1346 1334   20 A1   1314  
9 A1 1288 1276   94 A1   1182  
10 A1 1102 1092   9 A1   1083  
11 A1 883 875   -261 A1   1136  
12 A1 398 394   1 A1   393  
13 A1 166 164   -3 A1   167  
14 A2 1009 1000   22 A2   978  
15 A2 950 942   22 A2   920  
16 A2 899 891   8 A2   883  
17 A2 715 708   -1 A2   709  
18 A2 318 315   -16 A2   331  
19 A2 156 155   -109 A2   264  
20 B1 1000 991   1 B1   990  
21 B1 904 896   -14 B1   910  
22 B1 820 813   -5 B1   818  
23 B1 587 581   -8 B1   589  
24 B1 103 102   -256 B1   358  
25 B2 3176 3147   47 B2   3100  
26 B2 3093 3064   -16 B2   3080  
27 B2 3085 3057   7 B2   3050  
28 B2 3072 3044   -6 B2   3050  
29 B2 1630 1615   3 B2   1612  
30 B2 1483 1469   17 B2   1452  
31 B2 1390 1378   23 B2   1355  
32 B2 1307 1295   15 B2   1280  
33 B2 1205 1194   46 B2   1148  
34 B2 964 956   6 B2   950  
35 B2 692 686   207 B2   479  
36 B2 351 348   105 B2   243  
The calculated vibrational frequencies were scaled by 0.9909

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.