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

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

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3118 33 Ag 3085  
2 Ag 3031 -23 Ag 3054  
3 Ag 3018 -36 Ag 3054  
4 Ag 3004 15 Ag 2989  
5 Ag 1633 6 Ag 1627  
6 Ag 1562 -17 Ag 1579  
7 Ag 1387 -13 Ag 1400  
8 Ag 1284 -4 Ag 1288  
9 Ag 1266 46 Ag 1220  
10 Ag 1182 -10 Ag 1192  
11 Ag 912 -22 Ag 934  
12 Ag 424 -20 Ag 444  
13 Ag 332 -23 Ag 355  
14 Au 991 -22 Au 1013  
15 Au 912 -29 Au 941  
16 Au 855 -46 Au 901  
17 Au 664 -19 Au 683  
18 Au 235   Au    
19 Au 88 -2 Au 90  
20 Bg 964 -24 Bg 988  
21 Bg 855 -73 Bg 928  
22 Bg 811 -61 Bg 872  
23 Bg 576   Bg    
24 Bg 189 -28 Bg 217  
25 Bu 3118 19 Bu 3099  
26 Bu 3030 -15 Bu 3045  
27 Bu 3019 -0 Bu 3019  
28 Bu 3006 53 Bu 2953  
29 Bu 1616 -13 Bu 1629  
30 Bu 1421 -11 Bu 1432  
31 Bu 1277 -18 Bu 1295  
32 Bu 1238 -17 Bu 1255  
33 Bu 1120 -66 Bu 1186  
34 Bu 943 -20 Bu 963  
35 Bu 517 -73 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.943

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.