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

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

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3119 34 Ag 3085  
2 Ag 3034 -20 Ag 3054  
3 Ag 3029 -25 Ag 3054  
4 Ag 3021 32 Ag 2989  
5 Ag 1646 19 Ag 1627  
6 Ag 1587 8 Ag 1579  
7 Ag 1380 -20 Ag 1400  
8 Ag 1277 -11 Ag 1288  
9 Ag 1266 46 Ag 1220  
10 Ag 1178 -14 Ag 1192  
11 Ag 910 -24 Ag 934  
12 Ag 429 -15 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 1019 6 Au 1013  
15 Au 937 -4 Au 941  
16 Au 900 -1 Au 901  
17 Au 689 6 Au 683  
18 Au 246   Au    
19 Au 95 5 Au 90  
20 Bg 990 2 Bg 988  
21 Bg 907 -21 Bg 928  
22 Bg 876 4 Bg 872  
23 Bg 595   Bg    
24 Bg 215 -2 Bg 217  
25 Bu 3119 20 Bu 3099  
26 Bu 3036 -9 Bu 3045  
27 Bu 3031 12 Bu 3019  
28 Bu 3022 69 Bu 2953  
29 Bu 1637 8 Bu 1629  
30 Bu 1409 -23 Bu 1432  
31 Bu 1275 -20 Bu 1295  
32 Bu 1230 -25 Bu 1255  
33 Bu 1120 -66 Bu 1186  
34 Bu 944 -19 Bu 963  
35 Bu 519 -71 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9592

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.