return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

CCD/6-31G

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 3037 2914   -21 A1   2935  
2 A1 2294 2201   -74 A1   2275  
3 A1 1523 1462   67 A1   1395  
4 A1 884 848   -42 A1   890  
5 A1 552 530   -52 A1   582  
6 A1 135 130   -37 A1   167  
7 A2 1274 1223   3 A2   1220  
8 A2 316 303   -64 A2   367  
9 B1 3074 2950   -18 B1   2968  
10 B1 991 951   18 B1   933  
11 B1 294 282   -55 B1   337  
12 B2 2295 2202   -73 B2   2275  
13 B2 1396 1340   22 B2   1318  
14 B2 990 950   -32 B2   982  
15 B2 314 301   -65 B2   366  
The calculated vibrational frequencies were scaled by 0.9595

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.