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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

MP2=FULL/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2943 8 A1 2935  
2 A1 2080 -195 A1 2275  
3 A1 1407 12 A1 1395  
4 A1 857 -33 A1 890  
5 A1 538 -44 A1 582  
6 A1 134 -33 A1 167  
7 A2 1190 -30 A2 1220  
8 A2 331 -36 A2 367  
9 B1 2996 28 B1 2968  
10 B1 899 -34 B1 933  
11 B1 307 -30 B1 337  
12 B2 2086 -189 B2 2275  
13 B2 1287 -31 B2 1318  
14 B2 941 -41 B2 982  
15 B2 333 -33 B2 366  
The calculated vibrational frequencies were scaled by 0.9344

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.