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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-111.152298
Energy at 298.15K-111.157739
HF Energy-111.152298
Nuclear repulsion energy42.026191
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 HF/LANL2DZ
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 3931 3538 2.70      
2 A 3785 3406 0.28      
3 A 1862 1675 11.90      
4 A 1383 1244 0.50      
5 A 1241 1117 5.94      
6 A 673 606 319.10      
7 A 607 546 0.50      
8 B 3933 3540 6.34      
9 B 3782 3403 4.50      
10 B 1844 1660 18.18      
11 B 1371 1234 5.13      
12 B 736 662 350.68      

Unscaled Zero Point Vibrational Energy (zpe) 12573.9 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 11315.2 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 HF/LANL2DZ
ABC
5.25888 0.81979 0.81722

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.703 -0.049
N2 0.000 -0.703 -0.049
H3 -0.340 1.152 0.775
H4 0.340 -1.152 0.775
H5 0.833 1.093 -0.429
H6 -0.833 -1.093 -0.429

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.40640.99832.05830.99522.0159
N21.40642.05830.99832.01590.9952
H30.99832.05832.40201.68242.5944
H42.05830.99832.40202.59441.6824
H50.99522.01591.68242.59442.7486
H62.01590.99522.59441.68242.7486

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 116.704 N1 N2 H6 113.042
N2 N1 H3 116.704 N2 N1 H5 113.042
H3 N1 H5 115.112 H4 N2 H6 115.112
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.613      
2 N -0.613      
3 H 0.294      
4 H 0.294      
5 H 0.320      
6 H 0.320      


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 1.959 1.959
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.734 2.593 0.000
y 2.593 -11.726 0.000
z 0.000 0.000 -12.969
Traceless
 xyz
x -0.387 2.593 0.000
y 2.593 1.126 0.000
z 0.000 0.000 -0.739
Polar
3z2-r2-1.479
x2-y2-1.009
xy2.593
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.665 0.211 0.000
y 0.211 2.653 0.000
z 0.000 0.000 1.674


<r2> (average value of r2) Å2
<r2> 22.981
(<r2>)1/2 4.794