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Compare vibrational frequencies in CCCBDB for C2H3N3 (1H-1,2,4-Triazole)

MP2/CEP-121G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1        A'     reported 3200 but this seems too low
2       -3140 A'   3140  
3       -3110 A'   3110  
4       -1540 A'   1540  
5       -1495 A'   1495  
6        A'     1473 questionable
7        A'     1390 questionable
8       -1280 A'   1280  
9       -1190 A'   1190  
10       -1155 A'   1155  
11       -1070 A'   1070  
12       -965 A'   965  
13       -930 A'   930  
14       -990 A"   990  
15       -885 A"   885  
16       -693 A"   693  
17       -660 A"   660  
18       -640 A"   640  
The calculated vibrational frequencies were scaled by 0.976

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.