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)

MP2/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 3091 2965   30 A1   2935  
2 A1 2169 2080   -195 A1   2275  
3 A1 1438 1379   -16 A1   1395  
4 A1 898 861   -29 A1   890  
5 A1 565 542   -40 A1   582  
6 A1 138 132   -35 A1   167  
7 A2 1235 1185   -35 A2   1220  
8 A2 341 327   -40 A2   367  
9 B1 3149 3020   52 B1   2968  
10 B1 929 891   -42 B1   933  
11 B1 316 303   -34 B1   337  
12 B2 2176 2087   -188 B2   2275  
13 B2 1317 1263   -55 B2   1318  
14 B2 991 950   -32 B2   982  
15 B2 342 328   -38 B2   366  
The calculated vibrational frequencies were scaled by 0.959

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.