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

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

LSDA/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3109 24 Ag 3085  
2 Ag 3015 -39 Ag 3054  
3 Ag 3005 -49 Ag 3054  
4 Ag 2992 3 Ag 2989  
5 Ag 1649 22 Ag 1627  
6 Ag 1589 10 Ag 1579  
7 Ag 1358 -42 Ag 1400  
8 Ag 1256 -32 Ag 1288  
9 Ag 1251 31 Ag 1220  
10 Ag 1180 -12 Ag 1192  
11 Ag 908 -26 Ag 934  
12 Ag 436 -8 Ag 444  
13 Ag 335 -20 Ag 355  
14 Au 994 -19 Au 1013  
15 Au 899 -42 Au 941  
16 Au 853 -48 Au 901  
17 Au 677 -6 Au 683  
18 Au 251   Au    
19 Au 97 7 Au 90  
20 Bg 960 -28 Bg 988  
21 Bg 871 -57 Bg 928  
22 Bg 844 -28 Bg 872  
23 Bg 587   Bg    
24 Bg 228 11 Bg 217  
25 Bu 3109 10 Bu 3099  
26 Bu 3015 -30 Bu 3045  
27 Bu 3007 -12 Bu 3019  
28 Bu 2995 42 Bu 2953  
29 Bu 1645 16 Bu 1629  
30 Bu 1389 -43 Bu 1432  
31 Bu 1257 -38 Bu 1295  
32 Bu 1213 -42 Bu 1255  
33 Bu 1141 -45 Bu 1186  
34 Bu 944 -19 Bu 963  
35 Bu 522 -68 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9837

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.