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

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

MP2/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 3034 -20 Ag 3054  
4 Ag 3027 38 Ag 2989  
5 Ag 1626 -1 Ag 1627  
6 Ag 1552 -27 Ag 1579  
7 Ag 1363 -37 Ag 1400  
8 Ag 1252 -36 Ag 1288  
9 Ag 1245 25 Ag 1220  
10 Ag 1164 -28 Ag 1192  
11 Ag 900 -34 Ag 934  
12 Ag 422 -22 Ag 444  
13 Ag 329 -26 Ag 355  
14 Au 1000 -13 Au 1013  
15 Au 916 -25 Au 941  
16 Au 864 -37 Au 901  
17 Au 668 -15 Au 683  
18 Au 241   Au    
19 Au 91 1 Au 90  
20 Bg 970 -18 Bg 988  
21 Bg 864 -64 Bg 928  
22 Bg 824 -48 Bg 872  
23 Bg 584   Bg    
24 Bg 201 -16 Bg 217  
25 Bu 3139 40 Bu 3099  
26 Bu 3046 1 Bu 3045  
27 Bu 3035 16 Bu 3019  
28 Bu 3029 76 Bu 2953  
29 Bu 1608 -21 Bu 1629  
30 Bu 1395 -37 Bu 1432  
31 Bu 1253 -42 Bu 1295  
32 Bu 1205 -50 Bu 1255  
33 Bu 1109 -77 Bu 1186  
34 Bu 933 -30 Bu 963  
35 Bu 510 -80 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9525

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.