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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

CCD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2963 28 A1 2935  
2 A1 2247 -28 A1 2275  
3 A1 1421 26 A1 1395  
4 A1 865 -25 A1 890  
5 A1 544 -38 A1 582  
6 A1 136 -31 A1 167  
7 A2 1197 -23 A2 1220  
8 A2 326 -41 A2 367  
9 B1 3012 44 B1 2968  
10 B1 911 -22 B1 933  
11 B1 302 -35 B1 337  
12 B2 2248 -27 B2 2275  
13 B2 1308 -10 B2 1318  
14 B2 954 -28 B2 982  
15 B2 330 -36 B2 366  
The calculated vibrational frequencies were scaled by 0.9423

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.