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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2918 -17 A1 2935  
2 A1 2178 -97 A1 2275  
3 A1 1464 69 A1 1395  
4 A1 843 -47 A1 890  
5 A1 527 -55 A1 582  
6 A1 130 -37 A1 167  
7 A2 1224 4 A2 1220  
8 A2 304 -63 A2 367  
9 B1 2954 -14 B1 2968  
10 B1 951 18 B1 933  
11 B1 283 -54 B1 337  
12 B2 2178 -97 B2 2275  
13 B2 1339 21 B2 1318  
14 B2 943 -39 B2 982  
15 B2 301 -65 B2 366  
The calculated vibrational frequencies were scaled by 0.9636

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.