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Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

PBEPBE/6-311+G(3df,2p)

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 141 140   -2795 A1   2935  
2 A1 567 562   -1713 A1   2275  
3 A1 881 874   -521 A1   1395  
4 A1 1387 1375   485 A1   890  
5 A1 2291 2272   1690 A1   582  
6 A1 2969 2945   2778 A1   167  
7 A2 359 356   -864 A2   1220  
8 A2 1195 1185   818 A2   367  
9 B1 325 323   -2645 B1   2968  
10 B1 893 886   -47 B1   933  
11 B1 3005 2980   2643 B1   337  
12 B2 359 356   -1919 B2   2275  
13 B2 969 961   -357 B2   1318  
14 B2 1283 1273   291 B2   982  
15 B2 2285 2266   1900 B2   366  
The calculated vibrational frequencies were scaled by 0.9918

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.