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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B3PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-111.859204
Energy at 298.15K-111.864665
HF Energy-111.859204
Nuclear repulsion energy41.678337
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 B3PW91/6-311G**
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 3575 3443 0.10      
2 A 3472 3344 2.74      
3 A 1699 1636 12.89      
4 A 1340 1291 3.38      
5 A 1141 1099 9.22      
6 A 821 791 85.57      
7 A 461 444 39.77      
8 B 3582 3449 0.47      
9 B 3461 3334 22.95      
10 B 1682 1620 15.35      
11 B 1308 1260 4.76      
12 B 991 954 154.69      

Unscaled Zero Point Vibrational Energy (zpe) 11766.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 11331.9 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 B3PW91/6-311G**
ABC
4.84148 0.81956 0.81862

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.712 -0.075
N2 0.000 -0.712 -0.075
H3 -0.231 1.100 0.836
H4 0.231 -1.100 0.836
H5 0.935 1.019 -0.312
H6 -0.935 -1.019 -0.312

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42361.01692.04121.01251.9816
N21.42362.04121.01691.98161.0125
H31.01692.04122.24811.63842.5112
H42.04121.01692.24812.51121.6384
H51.01251.98161.63842.51122.7662
H61.98161.01252.51121.63842.7662

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.450 N1 N2 H6 107.664
N2 N1 H3 112.450 N2 N1 H5 107.664
H3 N1 H5 107.673 H4 N2 H6 107.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.417      
2 N -0.417      
3 H 0.197      
4 H 0.197      
5 H 0.220      
6 H 0.220      


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 2.062 2.062
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.122 2.627 0.000
y 2.627 -12.613 0.000
z 0.000 0.000 -12.806
Traceless
 xyz
x 0.588 2.627 0.000
y 2.627 -0.150 0.000
z 0.000 0.000 -0.438
Polar
3z2-r2-0.877
x2-y20.492
xy2.627
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.261 0.242 0.000
y 0.242 2.888 0.000
z 0.000 0.000 2.232


<r2> (average value of r2) Å2
<r2> 22.934
(<r2>)1/2 4.789