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

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

B1B95/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3110 25 Ag 3085  
2 Ag 3026 -28 Ag 3054  
3 Ag 3019 -35 Ag 3054  
4 Ag 3013 24 Ag 2989  
5 Ag 1650 23 Ag 1627  
6 Ag 1588 9 Ag 1579  
7 Ag 1379 -21 Ag 1400  
8 Ag 1280 -8 Ag 1288  
9 Ag 1264 44 Ag 1220  
10 Ag 1177 -15 Ag 1192  
11 Ag 909 -25 Ag 934  
12 Ag 428 -16 Ag 444  
13 Ag 332 -23 Ag 355  
14 Au 1009 -4 Au 1013  
15 Au 923 -18 Au 941  
16 Au 878 -23 Au 901  
17 Au 680 -3 Au 683  
18 Au 242   Au    
19 Au 94 4 Au 90  
20 Bg 978 -10 Bg 988  
21 Bg 883 -45 Bg 928  
22 Bg 857 -15 Bg 872  
23 Bg 586   Bg    
24 Bg 213 -4 Bg 217  
25 Bu 3110 11 Bu 3099  
26 Bu 3027 -18 Bu 3045  
27 Bu 3022 3 Bu 3019  
28 Bu 3013 60 Bu 2953  
29 Bu 1640 11 Bu 1629  
30 Bu 1409 -23 Bu 1432  
31 Bu 1276 -19 Bu 1295  
32 Bu 1232 -23 Bu 1255  
33 Bu 1120 -66 Bu 1186  
34 Bu 942 -21 Bu 963  
35 Bu 516 -74 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9586

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.