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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3135 50 Ag 3085  
2 Ag 3045 -9 Ag 3054  
3 Ag 3029 -25 Ag 3054  
4 Ag 3026 37 Ag 2989  
5 Ag 1615 -12 Ag 1627  
6 Ag 1539 -40 Ag 1579  
7 Ag 1390 -10 Ag 1400  
8 Ag 1299 11 Ag 1288  
9 Ag 1274 54 Ag 1220  
10 Ag 1186 -6 Ag 1192  
11 Ag 902 -32 Ag 934  
12 Ag 418 -26 Ag 444  
13 Ag 326 -29 Ag 355  
14 Au 1003 -10 Au 1013  
15 Au 940 -1 Au 941  
16 Au 782 -119 Au 901  
17 Au 651 -32 Au 683  
18 Au 227   Au    
19 Au 95 5 Au 90  
20 Bg 974 -14 Bg 988  
21 Bg 826 -102 Bg 928  
22 Bg 781 -91 Bg 872  
23 Bg 579   Bg    
24 Bg 197 -20 Bg 217  
25 Bu 3135 36 Bu 3099  
26 Bu 3044 -1 Bu 3045  
27 Bu 3028 9 Bu 3019  
28 Bu 3025 72 Bu 2953  
29 Bu 1588 -41 Bu 1629  
30 Bu 1434 2 Bu 1432  
31 Bu 1286 -9 Bu 1295  
32 Bu 1258 3 Bu 1255  
33 Bu 1112 -74 Bu 1186  
34 Bu 935 -28 Bu 963  
35 Bu 509 -81 Bu 590  
36 Bu 137 -33 Bu 170  
The calculated vibrational frequencies were scaled by 0.9663

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.