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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2953 18 A1 2935  
2 A1 1973 -302 A1 2275  
3 A1 1455 60 A1 1395  
4 A1 837 -53 A1 890  
5 A1 537 -45 A1 582  
6 A1 137 -30 A1 167  
7 A2 1229 9 A2 1220  
8 A2 328 -39 A2 367  
9 B1 3015 47 B1 2968  
10 B1 950 17 B1 933  
11 B1 305 -32 B1 337  
12 B2 1982 -293 B2 2275  
13 B2 1336 18 B2 1318  
14 B2 924 -58 B2 982  
15 B2 334 -32 B2 366  
The calculated vibrational frequencies were scaled by 0.9631

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.