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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3134 49 Ag 3085  
2 Ag 3033 -21 Ag 3054  
3 Ag 3019 -35 Ag 3054  
4 Ag 3012 23 Ag 2989  
5 Ag 1609 -18 Ag 1627  
6 Ag 1538 -41 Ag 1579  
7 Ag 1398 -2 Ag 1400  
8 Ag 1295 7 Ag 1288  
9 Ag 1272 52 Ag 1220  
10 Ag 1180 -12 Ag 1192  
11 Ag 907 -27 Ag 934  
12 Ag 421 -23 Ag 444  
13 Ag 332 -23 Ag 355  
14 Au 971 -42 Au 1013  
15 Au 896 -45 Au 941  
16 Au 808 -93 Au 901  
17 Au 641 -42 Au 683  
18 Au 225   Au    
19 Au 88 -2 Au 90  
20 Bg 947 -41 Bg 988  
21 Bg 805 -123 Bg 928  
22 Bg 779 -93 Bg 872  
23 Bg 547   Bg    
24 Bg 180 -37 Bg 217  
25 Bu 3134 35 Bu 3099  
26 Bu 3033 -12 Bu 3045  
27 Bu 3022 3 Bu 3019  
28 Bu 3015 62 Bu 2953  
29 Bu 1587 -42 Bu 1629  
30 Bu 1441 9 Bu 1432  
31 Bu 1286 -9 Bu 1295  
32 Bu 1253 -2 Bu 1255  
33 Bu 1104 -82 Bu 1186  
34 Bu 938 -25 Bu 963  
35 Bu 518 -72 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9631

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.