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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

QCISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2946 11 A1 2935  
2 A1 2248 -27 A1 2275  
3 A1 1436 41 A1 1395  
4 A1 870 -20 A1 890  
5 A1 549 -33 A1 582  
6 A1 137 -30 A1 167  
7 A2 1209 -11 A2 1220  
8 A2 338 -29 A2 367  
9 B1 2990 22 B1 2968  
10 B1 923 -10 B1 933  
11 B1 313 -24 B1 337  
12 B2 2248 -27 B2 2275  
13 B2 1318 0 B2 1318  
14 B2 958 -24 B2 982  
15 B2 336 -30 B2 366  
The calculated vibrational frequencies were scaled by 0.9523

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.