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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: TPSSh/6-311G*

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/6-311G*
 hartrees
Energy at 0K-111.887482
Energy at 298.15K-111.892945
HF Energy-111.887482
Nuclear repulsion energy41.425468
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/6-311G*
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 3527 3397 2.73      
2 A 3423 3297 11.21      
3 A 1751 1687 17.39      
4 A 1369 1318 4.50      
5 A 1138 1096 19.12      
6 A 847 816 67.28      
7 A 443 427 45.50      
8 B 3536 3406 1.61      
9 B 3405 3280 37.34      
10 B 1734 1671 19.72      
11 B 1327 1278 5.70      
12 B 1054 1015 145.21      

Unscaled Zero Point Vibrational Energy (zpe) 11776.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 11343.5 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/6-311G*
ABC
4.76151 0.80842 0.80734

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.720 -0.078
N2 0.000 -0.720 -0.078
H3 -0.218 1.094 0.846
H4 0.218 -1.094 0.846
H5 0.948 1.007 -0.300
H6 -0.948 -1.007 -0.300

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43991.01992.04721.01481.9826
N21.43992.04721.01991.98261.0148
H31.01992.04722.23111.63662.5023
H42.04721.01992.23112.50231.6366
H51.01481.98261.63662.50232.7658
H61.98261.01482.50231.63662.7658

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.522 N1 N2 H6 106.444
N2 N1 H3 111.522 N2 N1 H5 106.444
H3 N1 H5 107.089 H4 N2 H6 107.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.636      
2 N -0.636      
3 H 0.305      
4 H 0.305      
5 H 0.330      
6 H 0.330      


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 2.229 2.229
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 2.225 0.259 0.000
y 0.259 2.850 0.000
z 0.000 0.000 2.195


<r2> (average value of r2) Å2
<r2> 23.178
(<r2>)1/2 4.814