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

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

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3045 13 Ag 3032  
2 Ag 2891 69 Ag 2822  
3 Ag 1653 -27 Ag 1680  
4 Ag 1412 -14 Ag 1426  
5 Ag 1163 4 Ag 1159  
6 Ag 831 -23 Ag 854  
7 Ag 509 -21 Ag 530  
8 Au 1152 52 Au 1100  
9 Au 916 -84 Au 1000  
10 Au 341   Au   questionable (listed as 250)
11 B1g 3022 3 B1g 3019  
12 B1g 1347 -30 B1g 1377  
13 B1g 1293 -65 B1g 1358  
14 B1g 1012   B1g    
15 B1g 542 -32 B1g 574  
16 B1u 2918 43 B1u 2875  
17 B1u 947 -9 B1u 956  
18 B1u 594 -28 B1u 622  
19 B1u 65 -43 B1u 108  
20 B2g 2919 42 B2g 2877  
21 B2g 934   B2g    
22 B2g 912 -73 B2g 985  
23 B2g 309 -94 B2g 403  
24 B2u 3044 -86 B2u 3130  
25 B2u 1611 -28 B2u 1639  
26 B2u 1328 131 B2u 1197  
27 B2u 1115 -78 B2u 1193  
28 B2u 915 -41 B2u 956  
29 B3g 1162   B3g    
30 B3g 683 -23 B3g 706  
31 B3u 3022 3 B3u 3019  
32 B3u 2893 68 B3u 2825  
33 B3u 1413 -17 B3u 1430  
34 B3u 1365 -40 B3u 1405  
35 B3u 912 -123 B3u 1035  
36 B3u 871 -16 B3u 887  
The calculated vibrational frequencies were scaled by 0.9486

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.