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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2947 12 A1 2935  
2 A1 2135 -140 A1 2275  
3 A1 1413 18 A1 1395  
4 A1 816 -74 A1 890  
5 A1 518 -64 A1 582  
6 A1 128 -39 A1 167  
7 A2 1160 -60 A2 1220  
8 A2 325 -42 A2 367  
9 B1 3029 61 B1 2968  
10 B1 889 -44 B1 933  
11 B1 305 -32 B1 337  
12 B2 2128 -147 B2 2275  
13 B2 1257 -61 B2 1318  
14 B2 886 -96 B2 982  
15 B2 329 -37 B2 366  
The calculated vibrational frequencies were scaled by 0.8924

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.