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

Compare vibrational frequencies in CCCBDB for C6H8 (1,3,5-Hexatriene, (E)-)

B3PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3120 35 Ag 3085  
2 Ag 3038 -16 Ag 3054  
3 Ag 3027 -27 Ag 3054  
4 Ag 3020 31 Ag 2989  
5 Ag 1646 19 Ag 1627  
6 Ag 1590 11 Ag 1579  
7 Ag 1388 -12 Ag 1400  
8 Ag 1282 -6 Ag 1288  
9 Ag 1268 48 Ag 1220  
10 Ag 1181 -11 Ag 1192  
11 Ag 911 -23 Ag 934  
12 Ag 426 -18 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 1016 3 Au 1013  
15 Au 929 -12 Au 941  
16 Au 881 -20 Au 901  
17 Au 680 -3 Au 683  
18 Au 243   Au    
19 Au 95 5 Au 90  
20 Bg 984 -4 Bg 988  
21 Bg 885 -43 Bg 928  
22 Bg 858 -14 Bg 872  
23 Bg 588   Bg    
24 Bg 215 -2 Bg 217  
25 Bu 3120 21 Bu 3099  
26 Bu 3037 -8 Bu 3045  
27 Bu 3031 12 Bu 3019  
28 Bu 3020 67 Bu 2953  
29 Bu 1641 12 Bu 1629  
30 Bu 1419 -13 Bu 1432  
31 Bu 1279 -16 Bu 1295  
32 Bu 1235 -20 Bu 1255  
33 Bu 1123 -63 Bu 1186  
34 Bu 944 -19 Bu 963  
35 Bu 516 -74 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9567

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.