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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H8 (1,4-Cyclohexadiene)

MP2=FULL/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3033 1 Ag 3032  
2 Ag 2894 72 Ag 2822  
3 Ag 1631 -49 Ag 1680  
4 Ag 1492 66 Ag 1426  
5 Ag 1227 68 Ag 1159  
6 Ag 792 -62 Ag 854  
7 Ag 529 -1 Ag 530  
8 Au 1218 118 Au 1100  
9 Au 959 -41 Au 1000  
10 Au 357   Au   questionable (listed as 250)
11 B1g 3005 -14 B1g 3019  
12 B1g 1376 -1 B1g 1377  
13 B1g 1322 -36 B1g 1358  
14 B1g 1011   B1g    
15 B1g 562 -12 B1g 574  
16 B1u 2916 41 B1u 2875  
17 B1u 990 34 B1u 956  
18 B1u 619 -3 B1u 622  
19 B1u 58 -50 B1u 108  
20 B2g 2917 40 B2g 2877  
21 B2g 990   B2g    
22 B2g 944 -41 B2g 985  
23 B2g 360 -43 B2g 403  
24 B2u 3029 -101 B2u 3130  
25 B2u 1597 -42 B2u 1639  
26 B2u 1330 133 B2u 1197  
27 B2u 1179 -14 B2u 1193  
28 B2u 880 -76 B2u 956  
29 B3g 1222   B3g    
30 B3g 702 -4 B3g 706  
31 B3u 3006 -13 B3u 3019  
32 B3u 2896 71 B3u 2825  
33 B3u 1500 70 B3u 1430  
34 B3u 1412 7 B3u 1405  
35 B3u 952 -83 B3u 1035  
36 B3u 830 -57 B3u 887  
The calculated vibrational frequencies were scaled by 0.948

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.