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

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

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3132 47 Ag 3085  
2 Ag 3045 -9 Ag 3054  
3 Ag 3030 -24 Ag 3054  
4 Ag 3021 32 Ag 2989  
5 Ag 1625 -2 Ag 1627  
6 Ag 1577 -2 Ag 1579  
7 Ag 1384 -16 Ag 1400  
8 Ag 1277 -11 Ag 1288  
9 Ag 1264 44 Ag 1220  
10 Ag 1186 -6 Ag 1192  
11 Ag 911 -23 Ag 934  
12 Ag 429 -15 Ag 444  
13 Ag 332 -23 Ag 355  
14 Au 1012 -1 Au 1013  
15 Au 917 -24 Au 941  
16 Au 856 -45 Au 901  
17 Au 676 -7 Au 683  
18 Au 248   Au    
19 Au 99 9 Au 90  
20 Bg 976 -12 Bg 988  
21 Bg 862 -66 Bg 928  
22 Bg 846 -26 Bg 872  
23 Bg 589   Bg    
24 Bg 228 11 Bg 217  
25 Bu 3132 33 Bu 3099  
26 Bu 3045 0 Bu 3045  
27 Bu 3034 15 Bu 3019  
28 Bu 3021 68 Bu 2953  
29 Bu 1628 -1 Bu 1629  
30 Bu 1417 -15 Bu 1432  
31 Bu 1276 -19 Bu 1295  
32 Bu 1232 -23 Bu 1255  
33 Bu 1133 -53 Bu 1186  
34 Bu 946 -17 Bu 963  
35 Bu 516 -74 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9835

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.