return to home page

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

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

MP2/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3127 42 Ag 3085  
2 Ag 3037 -17 Ag 3054  
3 Ag 3028 -26 Ag 3054  
4 Ag 3017 28 Ag 2989  
5 Ag 1609 -18 Ag 1627  
6 Ag 1542 -37 Ag 1579  
7 Ag 1366 -34 Ag 1400  
8 Ag 1262 -26 Ag 1288  
9 Ag 1245 25 Ag 1220  
10 Ag 1162 -30 Ag 1192  
11 Ag 895 -39 Ag 934  
12 Ag 420 -24 Ag 444  
13 Ag 325 -30 Ag 355  
14 Au 1014 1 Au 1013  
15 Au 935 -6 Au 941  
16 Au 881 -20 Au 901  
17 Au 682 -1 Au 683  
18 Au 245   Au    
19 Au 92 2 Au 90  
20 Bg 986 -2 Bg 988  
21 Bg 882 -46 Bg 928  
22 Bg 849 -23 Bg 872  
23 Bg 593   Bg    
24 Bg 207 -10 Bg 217  
25 Bu 3127 28 Bu 3099  
26 Bu 3037 -8 Bu 3045  
27 Bu 3029 10 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1594 -35 Bu 1629  
30 Bu 1396 -36 Bu 1432  
31 Bu 1259 -36 Bu 1295  
32 Bu 1212 -43 Bu 1255  
33 Bu 1102 -84 Bu 1186  
34 Bu 930 -33 Bu 963  
35 Bu 506 -84 Bu 590  
36 Bu 136 -34 Bu 170  
The calculated vibrational frequencies were scaled by 0.9445

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.