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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3079 47 Ag 3032  
2 Ag 2931 109 Ag 2822  
3 Ag 1706 26 Ag 1680  
4 Ag 1465 39 Ag 1426  
5 Ag 1152 -7 Ag 1159  
6 Ag 815 -39 Ag 854  
7 Ag 491 -39 Ag 530  
8 Au 1162 62 Au 1100  
9 Au 954 -46 Au 1000  
10 Au 356   Au   questionable (listed as 250)
11 B1g 3054 35 B1g 3019  
12 B1g 1351 -26 B1g 1377  
13 B1g 1297 -61 B1g 1358  
14 B1g 1009   B1g    
15 B1g 536 -38 B1g 574  
16 B1u 3006 131 B1u 2875  
17 B1u 942 -14 B1u 956  
18 B1u 599 -23 B1u 622  
19 B1u 85 -23 B1u 108  
20 B2g 3007 130 B2g 2877  
21 B2g 963   B2g    
22 B2g 926 -59 B2g 985  
23 B2g 362 -41 B2g 403  
24 B2u 3077 -53 B2u 3130  
25 B2u 1673 34 B2u 1639  
26 B2u 1337 140 B2u 1197  
27 B2u 1110 -83 B2u 1193  
28 B2u 908 -48 B2u 956  
29 B3g 1165   B3g    
30 B3g 674 -32 B3g 706  
31 B3u 3056 37 B3u 3019  
32 B3u 2933 108 B3u 2825  
33 B3u 1469 39 B3u 1430  
34 B3u 1373 -32 B3u 1405  
35 B3u 895 -140 B3u 1035  
36 B3u 860 -27 B3u 887  
The calculated vibrational frequencies were scaled by 0.8789

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.