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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-111.611581
Energy at 298.15K-111.617068
HF Energy-111.221170
Nuclear repulsion energy41.663297
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 MP3/TZVP
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 3659 3421 0.21      
2 A 3557 3326 1.36      
3 A 1724 1612 15.04      
4 A 1366 1277 6.30      
5 A 1152 1077 12.89      
6 A 899 841 77.44      
7 A 448 419 43.42      
8 B 3664 3426 1.89      
9 B 3547 3317 8.83      
10 B 1697 1587 17.59      
11 B 1338 1251 9.18      
12 B 1046 979 146.79      

Unscaled Zero Point Vibrational Energy (zpe) 12047.8 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 11267.1 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 MP3/TZVP
ABC
4.85440 0.81577 0.81502

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.716 -0.075
N2 0.000 -0.716 -0.075
H3 -0.228 1.092 0.836
H4 0.228 -1.092 0.836
H5 0.934 1.016 -0.310
H6 -0.934 -1.016 -0.310

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43111.01202.03701.00841.9808
N21.43112.03701.01201.98081.0084
H31.01202.03702.23121.63392.5005
H42.03701.01202.23122.50051.6339
H51.00841.98081.63392.50052.7591
H61.98081.00842.50051.63392.7591

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.835 N1 N2 H6 107.314
N2 N1 H3 111.835 N2 N1 H5 107.314
H3 N1 H5 107.933 H4 N2 H6 107.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability