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

Compare vibrational frequencies in CCCBDB for C6H6 (2,4-Hexadiyne)

LSDA/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2921 7 A1' 2914  
2 A 2306 41 A1' 2265  
3 A 1359 -22 A1' 1381  
4 A 1282 54 A1' 1228  
5 A 971 417 A1' 554  
6 A 565        
7 A 14 -2900 A2'' 2914  
8 A 2921 758 A2'' 2163  
9 A 2207 828 A2'' 1379  
10 A 1320 379 A2'' 941  
11 A 2988 41 E' 2947  
12 A 1374 -98 E' 1472  
13 A 978 -52 E' 1030  
14 A 366 13 E' 353  
15 A 96        
16 A 2989 36 E'' 2953  
17 A 1374 -54 E'' 1428  
18 A 970 -57 E'' 1027  
19 A 512 37 E'' 475  
20 A 237 -9 E'' 246  
The calculated vibrational frequencies were scaled by 0.9899

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.