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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

CISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2930 -5 A1 2935  
2 A1 2258 -17 A1 2275  
3 A1 1461 66 A1 1395  
4 A1 862 -28 A1 890  
5 A1 548 -34 A1 582  
6 A1 138 -29 A1 167  
7 A2 1232 12 A2 1220  
8 A2 333 -34 A2 367  
9 B1 2968 -0 B1 2968  
10 B1 960 27 B1 933  
11 B1 306 -31 B1 337  
12 B2 2253 -22 B2 2275  
13 B2 1350 32 B2 1318  
14 B2 960 -22 B2 982  
15 B2 328 -38 B2 366  
The calculated vibrational frequencies were scaled by 0.9378

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.