return to home page

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

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

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3151 66 Ag 3085  
2 Ag 3045 -9 Ag 3054  
3 Ag 3037 -17 Ag 3054  
4 Ag 3024 35 Ag 2989  
5 Ag 1664 37 Ag 1627  
6 Ag 1598 19 Ag 1579  
7 Ag 1336 -64 Ag 1400  
8 Ag 1245 -43 Ag 1288  
9 Ag 1227 7 Ag 1220  
10 Ag 1168 -24 Ag 1192  
11 Ag 897 -37 Ag 934  
12 Ag 435 -9 Ag 444  
13 Ag 329 -26 Ag 355  
14 Au 1001 -12 Au 1013  
15 Au 910 -31 Au 941  
16 Au 862 -39 Au 901  
17 Au 681 -2 Au 683  
18 Au 256   Au    
19 Au 101 11 Au 90  
20 Bg 968 -20 Bg 988  
21 Bg 879 -49 Bg 928  
22 Bg 855 -17 Bg 872  
23 Bg 594   Bg    
24 Bg 235 18 Bg 217  
25 Bu 3151 52 Bu 3099  
26 Bu 3045 0 Bu 3045  
27 Bu 3037 18 Bu 3019  
28 Bu 3027 74 Bu 2953  
29 Bu 1656 27 Bu 1629  
30 Bu 1367 -65 Bu 1432  
31 Bu 1241 -54 Bu 1295  
32 Bu 1187 -68 Bu 1255  
33 Bu 1136 -50 Bu 1186  
34 Bu 932 -31 Bu 963  
35 Bu 513 -77 Bu 590  
36 Bu 137 -33 Bu 170  
The calculated vibrational frequencies were scaled by 0.989

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.