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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-111.225539
Energy at 298.15K-111.231068
HF Energy-111.225539
Nuclear repulsion energy42.210978
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/6-311+G(3df,2p)
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 3817 3468 3.88      
2 A 3728 3387 0.51      
3 A 1830 1663 12.33      
4 A 1438 1306 5.42      
5 A 1214 1103 6.02      
6 A 931 845 83.88      
7 A 470 427 42.56      
8 B 3823 3474 7.60      
9 B 3718 3378 4.09      
10 B 1814 1648 16.57      
11 B 1405 1276 7.47      
12 B 1051 955 153.71      

Unscaled Zero Point Vibrational Energy (zpe) 12619.0 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 11465.6 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 HF/6-311+G(3df,2p)
ABC
5.03828 0.83601 0.83505

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.704 -0.071
N2 0.000 -0.704 -0.071
H3 -0.247 1.089 0.817
H4 0.247 -1.089 0.817
H5 0.910 1.024 -0.319
H6 -0.910 -1.024 -0.319

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.40860.99862.01600.99581.9691
N21.40862.01600.99861.96910.9958
H30.99862.01602.23261.62232.4888
H42.01600.99862.23262.48881.6223
H50.99581.96911.62232.48882.7401
H61.96910.99582.48881.62232.7401

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.638 N1 N2 H6 108.739
N2 N1 H3 112.638 N2 N1 H5 108.739
H3 N1 H5 108.854 H4 N2 H6 108.854
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.311      
2 N -0.311      
3 H 0.145      
4 H 0.145      
5 H 0.166      
6 H 0.166      


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 1.976 1.976
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.464 2.605 0.000
y 2.605 -12.878 0.000
z 0.000 0.000 -13.062
Traceless
 xyz
x 0.506 2.605 0.000
y 2.605 -0.115 0.000
z 0.000 0.000 -0.391
Polar
3z2-r2-0.782
x2-y20.415
xy2.605
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.708 0.099 0.000
y 0.099 3.267 0.000
z 0.000 0.000 2.720


<r2> (average value of r2) Å2
<r2> 22.795
(<r2>)1/2 4.774