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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

MP2/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2947 12 A1 2935  
2 A1 2096 -179 A1 2275  
3 A1 1389 -6 A1 1395  
4 A1 859 -31 A1 890  
5 A1 545 -37 A1 582  
6 A1 134 -33 A1 167  
7 A2 1195 -25 A2 1220  
8 A2 331 -36 A2 367  
9 B1 2996 28 B1 2968  
10 B1 891 -42 B1 933  
11 B1 307 -30 B1 337  
12 B2 2101 -174 B2 2275  
13 B2 1277 -41 B2 1318  
14 B2 946 -36 B2 982  
15 B2 336 -30 B2 366  
The calculated vibrational frequencies were scaled by 0.9495

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.