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

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

PBEPBE/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3131 46 Ag 3085  
2 Ag 3043 -11 Ag 3054  
3 Ag 3032 -22 Ag 3054  
4 Ag 3021 32 Ag 2989  
5 Ag 1615 -12 Ag 1627  
6 Ag 1568 -11 Ag 1579  
7 Ag 1375 -25 Ag 1400  
8 Ag 1272 -16 Ag 1288  
9 Ag 1261 41 Ag 1220  
10 Ag 1181 -11 Ag 1192  
11 Ag 911 -23 Ag 934  
12 Ag 432 -12 Ag 444  
13 Ag 337 -18 Ag 355  
14 Au 1010 -3 Au 1013  
15 Au 920 -21 Au 941  
16 Au 878 -23 Au 901  
17 Au 681 -2 Au 683  
18 Au 248   Au    
19 Au 96 6 Au 90  
20 Bg 977 -11 Bg 988  
21 Bg 885 -43 Bg 928  
22 Bg 863 -9 Bg 872  
23 Bg 592   Bg    
24 Bg 224 7 Bg 217  
25 Bu 3131 32 Bu 3099  
26 Bu 3043 -2 Bu 3045  
27 Bu 3037 18 Bu 3019  
28 Bu 3023 70 Bu 2953  
29 Bu 1616 -13 Bu 1629  
30 Bu 1407 -25 Bu 1432  
31 Bu 1270 -25 Bu 1295  
32 Bu 1227 -28 Bu 1255  
33 Bu 1127 -59 Bu 1186  
34 Bu 946 -17 Bu 963  
35 Bu 522 -68 Bu 590  
36 Bu 142 -28 Bu 170  
The calculated vibrational frequencies were scaled by 0.9918

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.