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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 3130 45 Ag 3085  
2 Ag 3035 -19 Ag 3054  
3 Ag 3024 -30 Ag 3054  
4 Ag 3013 24 Ag 2989  
5 Ag 1626 -1 Ag 1627  
6 Ag 1556 -23 Ag 1579  
7 Ag 1379 -21 Ag 1400  
8 Ag 1270 -18 Ag 1288  
9 Ag 1256 36 Ag 1220  
10 Ag 1171 -21 Ag 1192  
11 Ag 904 -30 Ag 934  
12 Ag 421 -23 Ag 444  
13 Ag 328 -27 Ag 355  
14 Au 991 -22 Au 1013  
15 Au 909 -32 Au 941  
16 Au 848 -53 Au 901  
17 Au 655 -28 Au 683  
18 Au 233   Au    
19 Au 87 -3 Au 90  
20 Bg 964 -24 Bg 988  
21 Bg 848 -80 Bg 928  
22 Bg 794 -78 Bg 872  
23 Bg 572   Bg    
24 Bg 185 -32 Bg 217  
25 Bu 3130 31 Bu 3099  
26 Bu 3035 -10 Bu 3045  
27 Bu 3025 6 Bu 3019  
28 Bu 3014 61 Bu 2953  
29 Bu 1609 -20 Bu 1629  
30 Bu 1414 -18 Bu 1432  
31 Bu 1266 -29 Bu 1295  
32 Bu 1225 -30 Bu 1255  
33 Bu 1110 -76 Bu 1186  
34 Bu 936 -27 Bu 963  
35 Bu 512 -78 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9365

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.