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

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

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3119 34 Ag 3085  
2 Ag 3036 -18 Ag 3054  
3 Ag 3026 -28 Ag 3054  
4 Ag 3020 31 Ag 2989  
5 Ag 1665 38 Ag 1627  
6 Ag 1584 5 Ag 1579  
7 Ag 1392 -8 Ag 1400  
8 Ag 1284 -4 Ag 1288  
9 Ag 1269 49 Ag 1220  
10 Ag 1174 -18 Ag 1192  
11 Ag 908 -26 Ag 934  
12 Ag 421 -23 Ag 444  
13 Ag 331 -24 Ag 355  
14 Au 991 -22 Au 1013  
15 Au 921 -20 Au 941  
16 Au 867 -34 Au 901  
17 Au 657 -26 Au 683  
18 Au 230   Au    
19 Au 85 -5 Au 90  
20 Bg 965 -23 Bg 988  
21 Bg 867 -61 Bg 928  
22 Bg 814 -58 Bg 872  
23 Bg 572   Bg    
24 Bg 180 -37 Bg 217  
25 Bu 3119 20 Bu 3099  
26 Bu 3036 -9 Bu 3045  
27 Bu 3028 9 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1636 7 Bu 1629  
30 Bu 1424 -8 Bu 1432  
31 Bu 1277 -18 Bu 1295  
32 Bu 1238 -17 Bu 1255  
33 Bu 1108 -78 Bu 1186  
34 Bu 937 -26 Bu 963  
35 Bu 514 -76 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9414

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.