return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

PBEPBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2942 7 A1 2935  
2 A1 2271 -5 A1 2275  
3 A1 1397 2 A1 1395  
4 A1 874 -16 A1 890  
5 A1 556 -26 A1 582  
6 A1 138 -29 A1 167  
7 A2 1193 -27 A2 1220  
8 A2 359 -8 A2 367  
9 B1 2981 13 B1 2968  
10 B1 900 -33 B1 933  
11 B1 328 -9 B1 337  
12 B2 2265 -10 B2 2275  
13 B2 1286 -32 B2 1318  
14 B2 959 -23 B2 982  
15 B2 356 -10 B2 366  
The calculated vibrational frequencies were scaled by 0.9857

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.