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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3112 27 Ag 3085  
2 Ag 3029 -25 Ag 3054  
3 Ag 3013 -41 Ag 3054  
4 Ag 2996 7 Ag 2989  
5 Ag 1605 -22 Ag 1627  
6 Ag 1560 -19 Ag 1579  
7 Ag 1431 31 Ag 1400  
8 Ag 1327 39 Ag 1288  
9 Ag 1296 76 Ag 1220  
10 Ag 1183 -9 Ag 1192  
11 Ag 929 -5 Ag 934  
12 Ag 431 -13 Ag 444  
13 Ag 346 -9 Ag 355  
14 Au 1001 -12 Au 1013  
15 Au 928 -13 Au 941  
16 Au 895 -6 Au 901  
17 Au 676 -7 Au 683  
18 Au 231   Au    
19 Au 85 -5 Au 90  
20 Bg 980 -8 Bg 988  
21 Bg 895 -33 Bg 928  
22 Bg 819 -53 Bg 872  
23 Bg 576   Bg    
24 Bg 179 -38 Bg 217  
25 Bu 3112 13 Bu 3099  
26 Bu 3029 -16 Bu 3045  
27 Bu 3015 -4 Bu 3019  
28 Bu 3000 47 Bu 2953  
29 Bu 1597 -32 Bu 1629  
30 Bu 1468 36 Bu 1432  
31 Bu 1313 18 Bu 1295  
32 Bu 1289 34 Bu 1255  
33 Bu 1113 -73 Bu 1186  
34 Bu 944 -19 Bu 963  
35 Bu 542 -48 Bu 590  
36 Bu 145 -25 Bu 170  
The calculated vibrational frequencies were scaled by 0.9545

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.