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)

MP2/3-21G*

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 Ag 3195 3039   7 Ag   3032  
2 Ag 3050 2901   79 Ag   2822  
3 Ag 1720 1637   -43 Ag   1680  
4 Ag 1574 1497   71 Ag   1426  
5 Ag 1294 1231   72 Ag   1159  
6 Ag 836 795   -59 Ag   854  
7 Ag 557 530   0 Ag   530  
8 Au 1286 1223   123 Au   1100  
9 Au 1012 962   -38 Au   1000  
10 Au 377 358    Au     questionable (listed as 250)
11 B1g 3166 3011   -8 B1g   3019  
12 B1g 1452 1381   4 B1g   1377  
13 B1g 1395 1327   -31 B1g   1358  
14 B1g 1067 1015    B1g      
15 B1g 593 564   -10 B1g   574  
16 B1u 3072 2923   48 B1u   2875  
17 B1u 1045 994   38 B1u   956  
18 B1u 655 623   1 B1u   622  
19 B1u 65 62   -46 B1u   108  
20 B2g 3073 2923   46 B2g   2877  
21 B2g 1044 993    B2g      
22 B2g 996 947   -38 B2g   985  
23 B2g 381 362   -41 B2g   403  
24 B2u 3191 3036   -94 B2u   3130  
25 B2u 1684 1602   -37 B2u   1639  
26 B2u 1404 1335   138 B2u   1197  
27 B2u 1244 1184   -9 B2u   1193  
28 B2u 929 884   -72 B2u   956  
29 B3g 1290 1227    B3g      
30 B3g 742 706   -0 B3g   706  
31 B3u 3167 3012   -7 B3u   3019  
32 B3u 3051 2903   78 B3u   2825  
33 B3u 1583 1506   76 B3u   1430  
34 B3u 1490 1417   12 B3u   1405  
35 B3u 1004 955   -80 B3u   1035  
36 B3u 875 832   -55 B3u   887  
The calculated vibrational frequencies were scaled by 0.9513

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.