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Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

QCISD/STO-3G

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 3301 3301   366 A1   2935  
2 A1 2325 2325   50 A1   2275  
3 A1 1610 1610   215 A1   1395  
4 A1 914 914   24 A1   890  
5 A1 573 573   -9 A1   582  
6 A1 143 143   -24 A1   167  
7 A2 1314 1314   94 A2   1220  
8 A2 348 348   -19 A2   367  
9 B1 3394 3394   426 B1   2968  
10 B1 1010 1010   77 B1   933  
11 B1 329 329   -8 B1   337  
12 B2 2324 2324   49 B2   2275  
13 B2 1437 1437   119 B2   1318  
14 B2 1002 1002   20 B2   982  
15 B2 353 353   -13 B2   366  
The calculated vibrational frequencies were scaled by 1

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.