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

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

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3102 17 Ag 3085  
2 Ag 3024 -30 Ag 3054  
3 Ag 3014 -40 Ag 3054  
4 Ag 3010 21 Ag 2989  
5 Ag 1657 30 Ag 1627  
6 Ag 1573 -6 Ag 1579  
7 Ag 1381 -19 Ag 1400  
8 Ag 1275 -13 Ag 1288  
9 Ag 1261 41 Ag 1220  
10 Ag 1168 -24 Ag 1192  
11 Ag 904 -30 Ag 934  
12 Ag 423 -21 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 991 -22 Au 1013  
15 Au 917 -24 Au 941  
16 Au 861 -40 Au 901  
17 Au 656 -27 Au 683  
18 Au 230   Au    
19 Au 85 -5 Au 90  
20 Bg 964 -24 Bg 988  
21 Bg 861 -67 Bg 928  
22 Bg 817 -55 Bg 872  
23 Bg 572   Bg    
24 Bg 177 -40 Bg 217  
25 Bu 3102 3 Bu 3099  
26 Bu 3025 -20 Bu 3045  
27 Bu 3016 -3 Bu 3019  
28 Bu 3009 56 Bu 2953  
29 Bu 1625 -4 Bu 1629  
30 Bu 1411 -21 Bu 1432  
31 Bu 1269 -26 Bu 1295  
32 Bu 1227 -28 Bu 1255  
33 Bu 1102 -84 Bu 1186  
34 Bu 934 -29 Bu 963  
35 Bu 516 -74 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9541

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.