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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2960 25 A1 2935  
2 A1 2260 -15 A1 2275  
3 A1 1376 -19 A1 1395  
4 A1 864 -26 A1 890  
5 A1 552 -30 A1 582  
6 A1 137 -30 A1 167  
7 A2 1185 -35 A2 1220  
8 A2 341 -26 A2 367  
9 B1 2998 30 B1 2968  
10 B1 893 -40 B1 933  
11 B1 312 -25 B1 337  
12 B2 2253 -22 B2 2275  
13 B2 1266 -52 B2 1318  
14 B2 946 -36 B2 982  
15 B2 341 -25 B2 366  
The calculated vibrational frequencies were scaled by 0.9981

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.