return to home page

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

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

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3110 25 Ag 3085  
2 Ag 3024 -30 Ag 3054  
3 Ag 3018 -36 Ag 3054  
4 Ag 3011 22 Ag 2989  
5 Ag 1633 6 Ag 1627  
6 Ag 1578 -1 Ag 1579  
7 Ag 1376 -24 Ag 1400  
8 Ag 1274 -14 Ag 1288  
9 Ag 1262 42 Ag 1220  
10 Ag 1174 -18 Ag 1192  
11 Ag 908 -26 Ag 934  
12 Ag 428 -16 Ag 444  
13 Ag 335 -20 Ag 355  
14 Au 1015 2 Au 1013  
15 Au 933 -8 Au 941  
16 Au 894 -7 Au 901  
17 Au 686 3 Au 683  
18 Au 246   Au    
19 Au 96 6 Au 90  
20 Bg 986 -2 Bg 988  
21 Bg 900 -28 Bg 928  
22 Bg 872 -0 Bg 872  
23 Bg 593   Bg    
24 Bg 216 -1 Bg 217  
25 Bu 3110 11 Bu 3099  
26 Bu 3025 -20 Bu 3045  
27 Bu 3023 4 Bu 3019  
28 Bu 3011 58 Bu 2953  
29 Bu 1626 -3 Bu 1629  
30 Bu 1406 -26 Bu 1432  
31 Bu 1271 -24 Bu 1295  
32 Bu 1228 -27 Bu 1255  
33 Bu 1117 -69 Bu 1186  
34 Bu 942 -21 Bu 963  
35 Bu 518 -72 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9616

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.