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

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

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3056 24 Ag 3032  
2 A1 2926 104 Ag 2822  
3 Ag 1650 -30 Ag 1680  
4 A1 1650 224 Ag 1426  
5 Ag 1174 15 Ag 1159  
6 A1 1174 320 Ag 854  
7 Ag 511 -19 Ag 530  
8 A1 827 -273 Au 1100  
9 Au 916 -84 Au 1000  
10 A1 511   Au   questionable (listed as 250)
11 B1g 3034 15 B1g 3019  
12 A2 3034 1657 B1g 1377  
13 B1g 1308 -50 B1g 1358  
14 A2 1308   B1g    
15 B1g 543 -31 B1g 574  
16 A2 1012 -1863 B1u 2875  
17 B1u 955 -1 B1u 956  
18 A2 543 -79 B1u 622  
19 B1u 43 -65 B1u 108  
20 B1 3055 178 B2g 2877  
21 B2g 922   B2g    
22 B1 1336 351 B2g 985  
23 B2g 265 -138 B2g 403  
24 B1 1127 -2003 B2u 3130  
25 B2u 1608 -31 B2u 1639  
26 B1 676 -521 B2u 1197  
27 B2u 1127 -66 B2u 1193  
28 B2 2927 1971 B2u 956  
29 B3g 1153   B3g    
30 B2 1429 723 B3g 706  
31 B3u 3034 15 B3u 3019  
32 B2 932 -1893 B3u 2825  
33 B3u 1429 -1 B3u 1430  
34 B2 911 -494 B3u 1405  
35 B3u 914 -121 B3u 1035  
36 B2 301 -586 B3u 887  
The calculated vibrational frequencies were scaled by 0.9406

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.