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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-111.186836
Energy at 298.15K-111.192366
HF Energy-111.186836
Nuclear repulsion energy42.039020
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/cc-pVDZ
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 3786 3438 0.00      
2 A 3695 3355 0.55      
3 A 1825 1657 11.66      
4 A 1455 1321 7.65      
5 A 1215 1103 4.67      
6 A 969 880 75.19      
7 A 453 411 45.79      
8 B 3793 3444 2.26      
9 B 3682 3343 13.50      
10 B 1809 1643 10.40      
11 B 1416 1286 9.58      
12 B 1101 1000 145.99      

Unscaled Zero Point Vibrational Energy (zpe) 12599.4 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 11440.3 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/cc-pVDZ
ABC
4.91968 0.83487 0.83200

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.706 -0.077
N2 0.000 -0.706 -0.077
H3 -0.237 1.083 0.827
H4 0.237 -1.083 0.827
H5 0.932 1.013 -0.291
H6 -0.932 -1.013 -0.291

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.41221.00752.01871.00441.9672
N21.41222.01871.00751.96721.0044
H31.00752.01872.21781.61882.4756
H42.01871.00752.21782.47561.6188
H51.00441.96721.61882.47562.7530
H61.96721.00442.47561.61882.7530

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.993 N1 N2 H6 107.794
N2 N1 H3 111.993 N2 N1 H5 107.794
H3 N1 H5 107.154 H4 N2 H6 107.154
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.195      
2 N -0.195      
3 H 0.087      
4 H 0.087      
5 H 0.107      
6 H 0.107      


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 2.088 2.088
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.893 2.563 0.000
y 2.563 -12.628 0.000
z 0.000 0.000 -12.660
Traceless
 xyz
x 0.751 2.563 0.000
y 2.563 -0.352 0.000
z 0.000 0.000 -0.400
Polar
3z2-r2-0.799
x2-y20.736
xy2.563
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.989 0.271 0.000
y 0.271 2.633 0.000
z 0.000 0.000 1.925


<r2> (average value of r2) Å2
<r2> 22.590
(<r2>)1/2 4.753