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)

mPW1PW91/STO-3G

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 3598 3163   66 A1   3097  
2 A1 3510 3085   70 A1   3015  
3 A1 3498 3075   45 A1   3030  
4 A1 3441 3024   9 A1   3015  
5 A1 1839 1616   -6 A1   1622  
6 A1 1785 1569   -1 A1   1570  
7 A1 1562 1373   -19 A1   1392  
8 A1 1437 1263   -51 A1   1314  
9 A1 1365 1200   18 A1   1182  
10 A1 1168 1027   -56 A1   1083  
11 A1 950 835   -301 A1   1136  
12 A1 405 356   -37 A1   393  
13 A1 169 149   -18 A1   167  
14 A2 1131 994   16 A2   978  
15 A2 1064 935   15 A2   920  
16 A2 994 874   -9 A2   883  
17 A2 780 685   -24 A2   709  
18 A2 343 302   -29 A2   331  
19 A2 158 139   -125 A2   264  
20 B1 1121 985   -5 B1   990  
21 B1 994 874   -36 B1   910  
22 B1 891 783   -35 B1   818  
23 B1 636 559   -30 B1   589  
24 B1 99 87   -271 B1   358  
25 B2 3598 3163   63 B2   3100  
26 B2 3503 3078   -2 B2   3080  
27 B2 3479 3058   8 B2   3050  
28 B2 3439 3023   -27 B2   3050  
29 B2 1842 1619   7 B2   1612  
30 B2 1610 1415   -37 B2   1452  
31 B2 1501 1319   -36 B2   1355  
32 B2 1401 1231   -49 B2   1280  
33 B2 1286 1130   -18 B2   1148  
34 B2 1026 901   -49 B2   950  
35 B2 715 628   149 B2   479  
36 B2 363 319   76 B2   243  
The calculated vibrational frequencies were scaled by 0.8789

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.