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

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

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 53 Ag 3085  
2 Ag 3049 -5 Ag 3054  
3 Ag 3038 -16 Ag 3054  
4 Ag 3027 38 Ag 2989  
5 Ag 1619 -8 Ag 1627  
6 Ag 1573 -6 Ag 1579  
7 Ag 1378 -22 Ag 1400  
8 Ag 1274 -14 Ag 1288  
9 Ag 1262 42 Ag 1220  
10 Ag 1182 -10 Ag 1192  
11 Ag 912 -22 Ag 934  
12 Ag 433 -11 Ag 444  
13 Ag 337 -18 Ag 355  
14 Au 1013 0 Au 1013  
15 Au 921 -20 Au 941  
16 Au 877 -24 Au 901  
17 Au 683 0 Au 683  
18 Au 248   Au    
19 Au 98 8 Au 90  
20 Bg 980 -8 Bg 988  
21 Bg 885 -43 Bg 928  
22 Bg 863 -9 Bg 872  
23 Bg 593   Bg    
24 Bg 226 9 Bg 217  
25 Bu 3138 39 Bu 3099  
26 Bu 3049 4 Bu 3045  
27 Bu 3043 24 Bu 3019  
28 Bu 3029 76 Bu 2953  
29 Bu 1621 -8 Bu 1629  
30 Bu 1410 -22 Bu 1432  
31 Bu 1273 -22 Bu 1295  
32 Bu 1230 -25 Bu 1255  
33 Bu 1130 -56 Bu 1186  
34 Bu 948 -15 Bu 963  
35 Bu 522 -68 Bu 590  
36 Bu 142 -28 Bu 170  
The calculated vibrational frequencies were scaled by 0.9931

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.