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

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

B1B95/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 32 Ag 3085  
2 Ag 3033 -21 Ag 3054  
3 Ag 3023 -31 Ag 3054  
4 Ag 3015 26 Ag 2989  
5 Ag 1656 29 Ag 1627  
6 Ag 1595 16 Ag 1579  
7 Ag 1381 -19 Ag 1400  
8 Ag 1276 -12 Ag 1288  
9 Ag 1263 43 Ag 1220  
10 Ag 1176 -16 Ag 1192  
11 Ag 905 -29 Ag 934  
12 Ag 424 -20 Ag 444  
13 Ag 327 -28 Ag 355  
14 Au 1013 0 Au 1013  
15 Au 929 -12 Au 941  
16 Au 884 -17 Au 901  
17 Au 678 -5 Au 683  
18 Au 242   Au    
19 Au 94 4 Au 90  
20 Bg 982 -6 Bg 988  
21 Bg 887 -41 Bg 928  
22 Bg 857 -15 Bg 872  
23 Bg 587   Bg    
24 Bg 212 -5 Bg 217  
25 Bu 3117 18 Bu 3099  
26 Bu 3033 -12 Bu 3045  
27 Bu 3026 7 Bu 3019  
28 Bu 3016 63 Bu 2953  
29 Bu 1647 18 Bu 1629  
30 Bu 1410 -22 Bu 1432  
31 Bu 1275 -20 Bu 1295  
32 Bu 1227 -28 Bu 1255  
33 Bu 1120 -66 Bu 1186  
34 Bu 938 -25 Bu 963  
35 Bu 509 -81 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9493

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.