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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: TPSSh/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at TPSSh/cc-pVQZ
 hartrees
Energy at 0K-111.922590
Energy at 298.15K-111.928018
HF Energy-111.922590
Nuclear repulsion energy41.460908
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 TPSSh/cc-pVQZ
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 3525 3525 0.17      
2 A 3432 3432 5.13      
3 A 1688 1688 10.03      
4 A 1332 1332 4.60      
5 A 1112 1112 14.57      
6 A 818 818 53.04      
7 A 425 425 36.36      
8 B 3532 3532 0.65      
9 B 3419 3419 15.41      
10 B 1675 1675 12.25      
11 B 1297 1297 5.66      
12 B 1015 1015 126.19      

Unscaled Zero Point Vibrational Energy (zpe) 11634.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11634.2 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 TPSSh/cc-pVQZ
ABC
4.79163 0.80866 0.80730

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVQZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.720 -0.077
N2 0.000 -0.720 -0.077
H3 -0.223 1.094 0.842
H4 0.223 -1.094 0.842
H5 0.944 1.013 -0.300
H6 -0.944 -1.013 -0.300

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43931.01722.04521.01341.9860
N21.43932.04521.01721.98601.0134
H31.01722.04522.23261.63502.5026
H42.04521.01722.23262.50261.6350
H51.01341.98601.63502.50262.7698
H61.98601.01342.50261.63502.7698

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.577 N1 N2 H6 106.853
N2 N1 H3 111.577 N2 N1 H5 106.853
H3 N1 H5 107.259 H4 N2 H6 107.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.388      
2 N -0.388      
3 H 0.180      
4 H 0.180      
5 H 0.208      
6 H 0.208      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.938 1.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.838 0.192 0.000
y 0.192 3.549 0.000
z 0.000 0.000 2.840


<r2> (average value of r2) Å2
<r2> 23.278
(<r2>)1/2 4.825