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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: M06-2X/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 M06-2X/6-311G*
 hartrees
Energy at 0K-111.834261
Energy at 298.15K-111.839772
HF Energy-111.834261
Nuclear repulsion energy41.683100
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 M06-2X/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 3608 3608 0.04      
2 A 3504 3504 2.01      
3 A 1760 1760 20.47      
4 A 1378 1378 3.96      
5 A 1166 1166 12.89      
6 A 882 882 88.65      
7 A 486 486 46.44      
8 B 3617 3617 0.85      
9 B 3494 3494 18.42      
10 B 1744 1744 23.57      
11 B 1341 1341 5.08      
12 B 1038 1038 168.51      

Unscaled Zero Point Vibrational Energy (zpe) 12008.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12008.7 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 M06-2X/6-311G*
ABC
4.83244 0.81936 0.81873

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.713 -0.075
N2 0.000 -0.713 -0.075
H3 -0.227 1.095 0.838
H4 0.227 -1.095 0.838
H5 0.936 1.014 -0.313
H6 -0.936 -1.014 -0.313

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42561.01562.03801.01161.9787
N21.42562.03801.01561.97871.0116
H31.01562.03802.23671.63802.5052
H42.03801.01562.23672.50521.6380
H51.01161.97871.63802.50522.7603
H61.97871.01162.50521.63802.7603

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.111 N1 N2 H6 107.339
N2 N1 H3 112.111 N2 N1 H5 107.339
H3 N1 H5 107.811 H4 N2 H6 107.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.663      
2 N -0.663      
3 H 0.320      
4 H 0.320      
5 H 0.343      
6 H 0.343      


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 2.200 2.200
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.254 2.780 0.000
y 2.780 -12.835 0.000
z 0.000 0.000 -12.947
Traceless
 xyz
x 0.637 2.780 0.000
y 2.780 -0.235 0.000
z 0.000 0.000 -0.402
Polar
3z2-r2-0.804
x2-y20.581
xy2.780
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.148 0.252 0.000
y 0.252 2.766 0.000
z 0.000 0.000 2.120


<r2> (average value of r2) Å2
<r2> 23.022
(<r2>)1/2 4.798