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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B2PLYP=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-111.829183
Energy at 298.15K-111.834628
HF Energy-111.678754
Nuclear repulsion energy41.616816
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 B2PLYP=FULL/cc-pVTZ
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 3592 3434 0.29      
2 A 3493 3339 2.47      
3 A 1699 1624 11.01      
4 A 1345 1286 4.89      
5 A 1126 1076 13.06      
6 A 831 794 61.19      
7 A 432 413 38.51      
8 B 3598 3439 2.06      
9 B 3484 3330 11.37      
10 B 1686 1612 13.19      
11 B 1312 1254 5.80      
12 B 1016 971 139.79      

Unscaled Zero Point Vibrational Energy (zpe) 11807.5 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 11285.6 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 B2PLYP=FULL/cc-pVTZ
ABC
4.84663 0.81378 0.81248

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.717 -0.076
N2 0.000 -0.717 -0.076
H3 -0.227 1.092 0.836
H4 0.227 -1.092 0.836
H5 0.937 1.015 -0.303
H6 -0.937 -1.015 -0.303

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43381.01262.03901.00891.9821
N21.43382.03901.01261.98211.0089
H31.01262.03902.23131.63072.4984
H42.03901.01262.23132.49841.6307
H51.00891.98211.63072.49842.7626
H61.98211.00892.49841.63072.7626

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.755 N1 N2 H6 107.196
N2 N1 H3 111.755 N2 N1 H5 107.196
H3 N1 H5 107.552 H4 N2 H6 107.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability