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

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

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3121 36 Ag 3085  
2 Ag 3038 -16 Ag 3054  
3 Ag 3024 -30 Ag 3054  
4 Ag 3021 32 Ag 2989  
5 Ag 1628 1 Ag 1627  
6 Ag 1548 -31 Ag 1579  
7 Ag 1365 -35 Ag 1400  
8 Ag 1261 -27 Ag 1288  
9 Ag 1248 28 Ag 1220  
10 Ag 1169 -23 Ag 1192  
11 Ag 888 -46 Ag 934  
12 Ag 417 -27 Ag 444  
13 Ag 324 -31 Ag 355  
14 Au 1009 -4 Au 1013  
15 Au 935 -6 Au 941  
16 Au 780 -121 Au 901  
17 Au 663 -20 Au 683  
18 Au 240   Au    
19 Au 100 10 Au 90  
20 Bg 974 -14 Bg 988  
21 Bg 847 -81 Bg 928  
22 Bg 778 -94 Bg 872  
23 Bg 587   Bg    
24 Bg 217 0 Bg 217  
25 Bu 3121 22 Bu 3099  
26 Bu 3037 -8 Bu 3045  
27 Bu 3023 4 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1603 -26 Bu 1629  
30 Bu 1403 -29 Bu 1432  
31 Bu 1257 -38 Bu 1295  
32 Bu 1214 -41 Bu 1255  
33 Bu 1111 -75 Bu 1186  
34 Bu 921 -42 Bu 963  
35 Bu 502 -88 Bu 590  
36 Bu 136 -34 Bu 170  
The calculated vibrational frequencies were scaled by 0.9494

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.