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

Compare vibrational frequencies in CCCBDB for C4H2N2 (Fumaronitrile)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3056 6 Ag 3050  
2 Ag 2026 -204 Ag 2230  
3 Ag 1530 -80 Ag 1610  
4 Ag 1195 -100 Ag 1295  
5 Ag 930 -70 Ag 1000  
6 Ag 483 -51 Ag 534  
7 Ag 222 -39 Ag 261  
8 Au 888 -52 Au 940 numbering change from ref
9 Au 490 -55 Au 545 numbering change from ref
10 Au 107   Au   numbering change from ref
11 Bg 773 -72 Bg 845 numbering change from ref
12 Bg 324 -59 Bg 383 numbering change from ref
13 Bu 3051 1 Bu 3050  
14 Bu 2051 -192 Bu 2243  
15 Bu 1166 -93 Bu 1259  
16 Bu 940 -60 Bu 1000  
17 Bu 476 -58 Bu 534  
18 Bu 117 -31 Bu 148  
The calculated vibrational frequencies were scaled by 0.8955

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.