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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3101 16 Ag 3085  
2 Ag 3017 -37 Ag 3054  
3 Ag 3001 -53 Ag 3054  
4 Ag 2983 -6 Ag 2989  
5 Ag 1600 -27 Ag 1627  
6 Ag 1555 -24 Ag 1579  
7 Ag 1426 26 Ag 1400  
8 Ag 1323 35 Ag 1288  
9 Ag 1292 72 Ag 1220  
10 Ag 1179 -13 Ag 1192  
11 Ag 926 -8 Ag 934  
12 Ag 429 -15 Ag 444  
13 Ag 345 -10 Ag 355  
14 Au 999 -14 Au 1013  
15 Au 926 -15 Au 941  
16 Au 892 -9 Au 901  
17 Au 674 -9 Au 683  
18 Au 231   Au    
19 Au 85 -5 Au 90  
20 Bg 978 -10 Bg 988  
21 Bg 892 -36 Bg 928  
22 Bg 817 -55 Bg 872  
23 Bg 575   Bg    
24 Bg 179 -38 Bg 217  
25 Bu 3101 2 Bu 3099  
26 Bu 3017 -28 Bu 3045  
27 Bu 3003 -16 Bu 3019  
28 Bu 2987 34 Bu 2953  
29 Bu 1591 -38 Bu 1629  
30 Bu 1463 31 Bu 1432  
31 Bu 1308 13 Bu 1295  
32 Bu 1285 30 Bu 1255  
33 Bu 1110 -76 Bu 1186  
34 Bu 942 -21 Bu 963  
35 Bu 540 -50 Bu 590  
36 Bu 145 -25 Bu 170  
The calculated vibrational frequencies were scaled by 0.9513

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.