return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-111.766032
Energy at 298.15K-111.771530
HF Energy-111.766032
Nuclear repulsion energy41.804998
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 HSEh1PBE/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 3599 3454 0.89      
2 A 3494 3353 5.46      
3 A 1762 1690 18.06      
4 A 1378 1323 2.92      
5 A 1169 1122 11.43      
6 A 854 819 93.77      
7 A 482 462 45.87      
8 B 3607 3461 0.06      
9 B 3482 3341 32.22      
10 B 1746 1675 21.29      
11 B 1339 1285 4.46      
12 B 1023 981 169.57      

Unscaled Zero Point Vibrational Energy (zpe) 11967.0 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 11483.6 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 HSEh1PBE/6-311G*
ABC
4.85805 0.82575 0.82463

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.709 -0.075
N2 0.000 -0.709 -0.075
H3 -0.233 1.097 0.834
H4 0.233 -1.097 0.834
H5 0.933 1.016 -0.312
H6 -0.933 -1.016 -0.312

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.41771.01532.03511.01071.9753
N21.41772.03511.01531.97531.0107
H31.01532.03512.24321.63722.5038
H42.03511.01532.24322.50381.6372
H51.01071.97531.63722.50382.7588
H61.97531.01072.50381.63722.7588

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.484 N1 N2 H6 107.683
N2 N1 H3 112.484 N2 N1 H5 107.683
H3 N1 H5 107.823 H4 N2 H6 107.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.659      
2 N -0.659      
3 H 0.318      
4 H 0.318      
5 H 0.341      
6 H 0.341      


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 2.186 2.186
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.183 2.755 0.000
y 2.755 -12.709 0.000
z 0.000 0.000 -12.911
Traceless
 xyz
x 0.627 2.755 0.000
y 2.755 -0.162 0.000
z 0.000 0.000 -0.465
Polar
3z2-r2-0.930
x2-y20.526
xy2.755
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.155 0.242 0.000
y 0.242 2.763 0.000
z 0.000 0.000 2.129


<r2> (average value of r2) Å2
<r2> 22.890
(<r2>)1/2 4.784