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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3148 63 Ag 3085  
2 Ag 3056 2 Ag 3054  
3 Ag 3049 -5 Ag 3054  
4 Ag 3011 22 Ag 2989  
5 Ag 1585 -42 Ag 1627  
6 Ag 1518 -61 Ag 1579  
7 Ag 1365 -35 Ag 1400  
8 Ag 1240 -48 Ag 1288  
9 Ag 1237 17 Ag 1220  
10 Ag 1124 -68 Ag 1192  
11 Ag 873 -61 Ag 934  
12 Ag 395 -49 Ag 444  
13 Ag 309 -46 Ag 355  
14 Au 1004 -9 Au 1013  
15 Au 953 12 Au 941  
16 Au 852 -49 Au 901  
17 Au 651 -32 Au 683  
18 Au 223   Au    
19 Au 78 -12 Au 90  
20 Bg 990 2 Bg 988  
21 Bg 852 -76 Bg 928  
22 Bg 793 -79 Bg 872  
23 Bg 559   Bg    
24 Bg 167 -50 Bg 217  
25 Bu 3148 49 Bu 3099  
26 Bu 3055 10 Bu 3045  
27 Bu 3044 25 Bu 3019  
28 Bu 3011 58 Bu 2953  
29 Bu 1566 -63 Bu 1629  
30 Bu 1400 -32 Bu 1432  
31 Bu 1240 -55 Bu 1295  
32 Bu 1197 -58 Bu 1255  
33 Bu 1060 -126 Bu 1186  
34 Bu 902 -61 Bu 963  
35 Bu 478 -112 Bu 590  
36 Bu 130 -40 Bu 170  
The calculated vibrational frequencies were scaled by 0.8719

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.