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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-111.504395
Energy at 298.15K-111.509862
HF Energy-111.168002
Nuclear repulsion energy41.447993
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=FULL/6-31G*
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 3618 3409 0.07      
2 A 3494 3292 2.12      
3 A 1751 1650 14.74      
4 A 1383 1303 5.71      
5 A 1170 1102 14.98      
6 A 893 842 65.52      
7 A 430 405 52.44      
8 B 3622 3412 1.26      
9 B 3488 3286 14.24      
10 B 1738 1638 16.32      
11 B 1344 1267 6.41      
12 B 1081 1019 165.42      

Unscaled Zero Point Vibrational Energy (zpe) 12006.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11312.2 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=FULL/6-31G*
ABC
4.75281 0.81011 0.80968

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.714 -0.074
N2 0.000 -0.714 -0.074
H3 -0.229 1.104 0.839
H4 0.229 -1.104 0.839
H5 0.937 1.019 -0.317
H6 -0.937 -1.019 -0.317

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42871.01902.04791.01491.9852
N21.42872.04791.01901.98521.0149
H31.01902.04792.25571.64472.5189
H42.04791.01902.25572.51891.6447
H51.01491.98521.64472.51892.7686
H61.98521.01492.51891.64472.7686

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.494 N1 N2 H6 107.451
N2 N1 H3 112.494 N2 N1 H5 107.451
H3 N1 H5 107.919 H4 N2 H6 107.919
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability