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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-111.598071
Energy at 298.15K-111.603529
HF Energy-111.189930
Nuclear repulsion energy41.575114
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3642 3440 0.55      
2 A 3531 3335 0.24      
3 A 1711 1616 11.99      
4 A 1372 1296 5.24      
5 A 1163 1098 11.31      
6 A 878 829 53.09      
7 A 422 399 44.01      
8 B 3647 3444 5.01      
9 B 3527 3331 8.50      
10 B 1699 1605 13.37      
11 B 1328 1255 6.84      
12 B 1065 1006 139.60      

Unscaled Zero Point Vibrational Energy (zpe) 11991.8 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 11326.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G(2df,p)
ABC
4.78400 0.81564 0.81270

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.713 -0.076
N2 0.000 -0.713 -0.076
H3 -0.229 1.093 0.835
H4 0.229 -1.093 0.835
H5 0.938 1.013 -0.302
H6 -0.938 -1.013 -0.302

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42521.01382.03521.01051.9772
N21.42522.03521.01381.97721.0105
H31.01382.03522.23231.63112.4962
H42.03521.01382.23232.49621.6311
H51.01051.97721.63112.49622.7615
H61.97721.01052.49621.63112.7615

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.008 N1 N2 H6 107.306
N2 N1 H3 112.008 N2 N1 H5 107.306
H3 N1 H5 107.373 H4 N2 H6 107.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability