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Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

BLYP/aug-cc-pVDZ

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 2966 2960   25 A1   2935  
2 A1 2264 2260   -15 A1   2275  
3 A1 1378 1376   -19 A1   1395  
4 A1 866 864   -26 A1   890  
5 A1 553 552   -30 A1   582  
6 A1 137 137   -30 A1   167  
7 A2 1187 1185   -35 A2   1220  
8 A2 342 341   -26 A2   367  
9 B1 3004 2998   30 B1   2968  
10 B1 894 893   -40 B1   933  
11 B1 313 312   -25 B1   337  
12 B2 2257 2253   -22 B2   2275  
13 B2 1268 1266   -52 B2   1318  
14 B2 948 946   -36 B2   982  
15 B2 342 341   -25 B2   366  
The calculated vibrational frequencies were scaled by 0.9981

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.