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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

MP2=FULL/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2964 29 A1 2935  
2 A1 2089 -186 A1 2275  
3 A1 1375 -20 A1 1395  
4 A1 864 -26 A1 890  
5 A1 545 -37 A1 582  
6 A1 135 -32 A1 167  
7 A2 1184 -36 A2 1220  
8 A2 333 -34 A2 367  
9 B1 3021 53 B1 2968  
10 B1 888 -45 B1 933  
11 B1 309 -28 B1 337  
12 B2 2096 -179 B2 2275  
13 B2 1274 -44 B2 1318  
14 B2 952 -30 B2 982  
15 B2 338 -28 B2 366  
The calculated vibrational frequencies were scaled by 0.9504

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.