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

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

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3135 50 Ag 3085  
2 Ag 3046 -8 Ag 3054  
3 Ag 3037 -17 Ag 3054  
4 Ag 3033 44 Ag 2989  
5 Ag 1652 25 Ag 1627  
6 Ag 1586 7 Ag 1579  
7 Ag 1364 -36 Ag 1400  
8 Ag 1266 -22 Ag 1288  
9 Ag 1254 34 Ag 1220  
10 Ag 1170 -22 Ag 1192  
11 Ag 900 -34 Ag 934  
12 Ag 428 -16 Ag 444  
13 Ag 332 -23 Ag 355  
14 Au 1006 -7 Au 1013  
15 Au 933 -8 Au 941  
16 Au 902 1 Au 901  
17 Au 683 -0 Au 683  
18 Au 247   Au    
19 Au 97 7 Au 90  
20 Bg 978 -10 Bg 988  
21 Bg 908 -20 Bg 928  
22 Bg 876 4 Bg 872  
23 Bg 593   Bg    
24 Bg 223 6 Bg 217  
25 Bu 3135 36 Bu 3099  
26 Bu 3047 2 Bu 3045  
27 Bu 3039 20 Bu 3019  
28 Bu 3034 81 Bu 2953  
29 Bu 1638 9 Bu 1629  
30 Bu 1392 -40 Bu 1432  
31 Bu 1264 -31 Bu 1295  
32 Bu 1215 -40 Bu 1255  
33 Bu 1116 -70 Bu 1186  
34 Bu 934 -29 Bu 963  
35 Bu 513 -77 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9579

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.