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

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2929 -6 A1 2935  
2 A1 2314 39 A1 2275  
3 A1 1339 -56 A1 1395  
4 A1 899 9 A1 890  
5 A1 573 -9 A1 582  
6 A1 138 -29 A1 167  
7 A2 1167 -53 A2 1220  
8 A2 363 -4 A2 367  
9 B1 2967 -1 B1 2968  
10 B1 871 -62 B1 933  
11 B1 326 -11 B1 337  
12 B2 2310 35 B2 2275  
13 B2 1267 -51 B2 1318  
14 B2 986 4 B2 982  
15 B2 362 -4 B2 366  
The calculated vibrational frequencies were scaled by 0.9885

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.