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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-111.367928
Energy at 298.15K-111.373345
HF Energy-111.149073
Nuclear repulsion energy40.852602
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/SDD
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 3655 3528 0.20      
2 A 3499 3378 3.14      
3 A 1735 1675 14.06      
4 A 1297 1252 0.93      
5 A 1117 1078 21.59      
6 A 700 675 194.45      
7 A 535 517 35.13      
8 B 3657 3530 1.96      
9 B 3500 3379 7.92      
10 B 1719 1659 18.03      
11 B 1273 1229 7.01      
12 B 835 806 253.15      

Unscaled Zero Point Vibrational Energy (zpe) 11760.8 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 11352.7 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/SDD
ABC
4.86996 0.77504 0.77345

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.729 -0.060
N2 0.000 -0.729 -0.060
H3 -0.296 1.162 0.820
H4 0.296 -1.162 0.820
H5 0.896 1.079 -0.398
H6 -0.896 -1.079 -0.398

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.45821.02432.10661.01962.0461
N21.45822.10661.02432.04611.0196
H31.02432.10662.39801.70572.6202
H42.10661.02432.39802.62021.7057
H51.01962.04611.70572.62022.8054
H62.04611.01962.62021.70572.8054

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 115.000 N1 N2 H6 110.077
N2 N1 H3 115.000 N2 N1 H5 110.077
H3 N1 H5 113.141 H4 N2 H6 113.141
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability