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 (1,4-Cyclohexadiene)

MP2/6-311G*

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 Ag 3201 3042   10 Ag   3032  
2 Ag 3043 2892   70 Ag   2822  
3 Ag 1743 1656   -24 Ag   1680  
4 Ag 1507 1432   6 Ag   1426  
5 Ag 1241 1179   20 Ag   1159  
6 Ag 875 832   -22 Ag   854  
7 Ag 539 512   -18 Ag   530  
8 Au 1234 1173   73 Au   1100  
9 Au 954 907   -93 Au   1000  
10 Au 363 345    Au     questionable (listed as 250)
11 B1g 3177 3019   0 B1g   3019  
12 B1g 1427 1356   -21 B1g   1377  
13 B1g 1380 1312   -46 B1g   1358  
14 B1g 1072 1019    B1g      
15 B1g 575 546   -28 B1g   574  
16 B1u 3071 2918   43 B1u   2875  
17 B1u 1002 952   -4 B1u   956  
18 B1u 626 595   -27 B1u   622  
19 B1u 60 57   -51 B1u   108  
20 B2g 3072 2919   42 B2g   2877  
21 B2g 991 941    B2g      
22 B2g 951 904   -81 B2g   985  
23 B2g 335 319   -84 B2g   403  
24 B2u 3200 3041   -89 B2u   3130  
25 B2u 1699 1614   -25 B2u   1639  
26 B2u 1408 1338   141 B2u   1197  
27 B2u 1192 1133   -60 B2u   1193  
28 B2u 965 917   -39 B2u   956  
29 B3g 1241 1179    B3g      
30 B3g 717 681   -25 B3g   706  
31 B3u 3177 3019   0 B3u   3019  
32 B3u 3045 2893   68 B3u   2825  
33 B3u 1509 1434   4 B3u   1430  
34 B3u 1451 1379   -26 B3u   1405  
35 B3u 968 920   -115 B3u   1035  
36 B3u 918 873   -14 B3u   887  
The calculated vibrational frequencies were scaled by 0.9503

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.