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

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

B3PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3129 44 Ag 3085  
2 Ag 3041 -13 Ag 3054  
3 Ag 3034 -20 Ag 3054  
4 Ag 3026 37 Ag 2989  
5 Ag 1638 11 Ag 1627  
6 Ag 1579 -0 Ag 1579  
7 Ag 1377 -23 Ag 1400  
8 Ag 1275 -13 Ag 1288  
9 Ag 1259 39 Ag 1220  
10 Ag 1176 -16 Ag 1192  
11 Ag 909 -25 Ag 934  
12 Ag 427 -17 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 1008 -5 Au 1013  
15 Au 922 -19 Au 941  
16 Au 886 -15 Au 901  
17 Au 677 -6 Au 683  
18 Au 241   Au    
19 Au 95 5 Au 90  
20 Bg 977 -11 Bg 988  
21 Bg 891 -37 Bg 928  
22 Bg 860 -12 Bg 872  
23 Bg 586   Bg    
24 Bg 213 -4 Bg 217  
25 Bu 3129 30 Bu 3099  
26 Bu 3041 -4 Bu 3045  
27 Bu 3037 18 Bu 3019  
28 Bu 3027 74 Bu 2953  
29 Bu 1630 1 Bu 1629  
30 Bu 1408 -24 Bu 1432  
31 Bu 1271 -24 Bu 1295  
32 Bu 1228 -27 Bu 1255  
33 Bu 1119 -67 Bu 1186  
34 Bu 941 -22 Bu 963  
35 Bu 517 -73 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9601

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.