return to home page

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

Compare vibrational frequencies in CCCBDB for N2H4 (Hydrazine)

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3360 -38 A 3398  
2 A 3233 -96 A 3329  
3 A 1663 21 A 1642  
4 A 1252 -23 A 1275  
5 A 1076 0 A 1076  
6 A 603 -177 A 780  
7 A 459 82 A 377  
8 B 3366 16 B 3350  
9 B 3221 -93 B 3314  
10 B 1648 20 B 1628  
11 B 1234 -41 B 1275  
12 B 791 -175 B 966  
The calculated vibrational frequencies were scaled by 0.9496

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.