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

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

LSDA/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3133 48 Ag 3085  
2 Ag 3036 -18 Ag 3054  
3 Ag 3026 -28 Ag 3054  
4 Ag 3011 22 Ag 2989  
5 Ag 1651 24 Ag 1627  
6 Ag 1594 15 Ag 1579  
7 Ag 1356 -44 Ag 1400  
8 Ag 1257 -31 Ag 1288  
9 Ag 1246 26 Ag 1220  
10 Ag 1177 -15 Ag 1192  
11 Ag 905 -29 Ag 934  
12 Ag 438 -6 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 1003 -10 Au 1013  
15 Au 914 -27 Au 941  
16 Au 873 -28 Au 901  
17 Au 684 1 Au 683  
18 Au 254   Au    
19 Au 98 8 Au 90  
20 Bg 972 -16 Bg 988  
21 Bg 890 -38 Bg 928  
22 Bg 864 -8 Bg 872  
23 Bg 595   Bg    
24 Bg 230 13 Bg 217  
25 Bu 3133 34 Bu 3099  
26 Bu 3037 -8 Bu 3045  
27 Bu 3027 8 Bu 3019  
28 Bu 3015 62 Bu 2953  
29 Bu 1647 18 Bu 1629  
30 Bu 1386 -46 Bu 1432  
31 Bu 1254 -41 Bu 1295  
32 Bu 1205 -50 Bu 1255  
33 Bu 1142 -44 Bu 1186  
34 Bu 942 -21 Bu 963  
35 Bu 519 -71 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9899

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.