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

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

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3073 -12 Ag 3085  
2 Ag 3022 -32 Ag 3054  
3 Ag 3011 -43 Ag 3054  
4 Ag 2995 6 Ag 2989  
5 Ag 1696 69 Ag 1627  
6 Ag 1602 23 Ag 1579  
7 Ag 1386 -14 Ag 1400  
8 Ag 1285 -3 Ag 1288  
9 Ag 1271 51 Ag 1220  
10 Ag 1167 -25 Ag 1192  
11 Ag 896 -38 Ag 934  
12 Ag 415 -29 Ag 444  
13 Ag 331 -24 Ag 355  
14 Au 1050 37 Au 1013  
15 Au 992 51 Au 941  
16 Au 938 37 Au 901  
17 Au 694 11 Au 683  
18 Au 244   Au    
19 Au 95 5 Au 90  
20 Bg 1021 33 Bg 988  
21 Bg 943 15 Bg 928  
22 Bg 915 43 Bg 872  
23 Bg 609   Bg    
24 Bg 210 -7 Bg 217  
25 Bu 3072 -27 Bu 3099  
26 Bu 3022 -23 Bu 3045  
27 Bu 3009 -10 Bu 3019  
28 Bu 2995 42 Bu 2953  
29 Bu 1657 28 Bu 1629  
30 Bu 1417 -15 Bu 1432  
31 Bu 1281 -14 Bu 1295  
32 Bu 1231 -24 Bu 1255  
33 Bu 1095 -91 Bu 1186  
34 Bu 924 -39 Bu 963  
35 Bu 506 -84 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.898

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.