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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2952 17 A1 2935  
2 A1 2277 2 A1 2275  
3 A1 1376 -19 A1 1395  
4 A1 875 -15 A1 890  
5 A1 564 -18 A1 582  
6 A1 138 -29 A1 167  
7 A2 1187 -33 A2 1220  
8 A2 355 -12 A2 367  
9 B1 2986 18 B1 2968  
10 B1 889 -44 B1 933  
11 B1 322 -15 B1 337  
12 B2 2271 -4 B2 2275  
13 B2 1275 -43 B2 1318  
14 B2 961 -21 B2 982  
15 B2 356 -10 B2 366  
The calculated vibrational frequencies were scaled by 0.9931

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.