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Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

PBEPBE/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 3229 2950   15 A1   2935  
2 A1 2301 2102   -173 A1   2275  
3 A1 1537 1404   9 A1   1395  
4 A1 894 816   -74 A1   890  
5 A1 565 516   -66 A1   582  
6 A1 138 126   -41 A1   167  
7 A2 1261 1152   -68 A2   1220  
8 A2 352 321   -46 A2   367  
9 B1 3318 3032   64 B1   2968  
10 B1 963 879   -54 B1   933  
11 B1 330 301   -36 B1   337  
12 B2 2291 2093   -182 B2   2275  
13 B2 1359 1242   -76 B2   1318  
14 B2 971 887   -95 B2   982  
15 B2 355 324   -42 B2   366  
The calculated vibrational frequencies were scaled by 0.9136

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.