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

Compare vibrational frequencies in CCCBDB for C4H2N2 (Fumaronitrile)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3066 16 Ag 3050  
2 Ag 2091 -139 Ag 2230  
3 Ag 1563 -47 Ag 1610  
4 Ag 1217 -78 Ag 1295  
5 Ag 929 -71 Ag 1000  
6 Ag 484 -50 Ag 534  
7 Ag 228 -33 Ag 261  
8 Au 916 -24 Au 940 numbering change from ref
9 Au 496 -49 Au 545 numbering change from ref
10 Au 110   Au   numbering change from ref
11 Bg 782 -63 Bg 845 numbering change from ref
12 Bg 331 -52 Bg 383 numbering change from ref
13 Bu 3059 9 Bu 3050  
14 Bu 2108 -135 Bu 2243  
15 Bu 1185 -74 Bu 1259  
16 Bu 924 -76 Bu 1000  
17 Bu 481 -53 Bu 534  
18 Bu 119 -29 Bu 148  
The calculated vibrational frequencies were scaled by 0.8789

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.