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

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

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3139 54 Ag 3085  
2 Ag 3046 -8 Ag 3054  
3 Ag 3037 -17 Ag 3054  
4 Ag 3032 43 Ag 2989  
5 Ag 1659 32 Ag 1627  
6 Ag 1594 15 Ag 1579  
7 Ag 1357 -43 Ag 1400  
8 Ag 1262 -26 Ag 1288  
9 Ag 1253 33 Ag 1220  
10 Ag 1170 -22 Ag 1192  
11 Ag 902 -32 Ag 934  
12 Ag 429 -15 Ag 444  
13 Ag 329 -26 Ag 355  
14 Au 1013 -0 Au 1013  
15 Au 930 -11 Au 941  
16 Au 886 -15 Au 901  
17 Au 682 -1 Au 683  
18 Au 245   Au    
19 Au 96 6 Au 90  
20 Bg 982 -6 Bg 988  
21 Bg 890 -38 Bg 928  
22 Bg 865 -7 Bg 872  
23 Bg 591   Bg    
24 Bg 218 1 Bg 217  
25 Bu 3139 40 Bu 3099  
26 Bu 3046 1 Bu 3045  
27 Bu 3039 20 Bu 3019  
28 Bu 3032 79 Bu 2953  
29 Bu 1648 19 Bu 1629  
30 Bu 1385 -47 Bu 1432  
31 Bu 1263 -32 Bu 1295  
32 Bu 1210 -45 Bu 1255  
33 Bu 1120 -66 Bu 1186  
34 Bu 936 -27 Bu 963  
35 Bu 512 -78 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9612

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.