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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-111.863020
Energy at 298.15K-111.868481
HF Energy-111.863020
Nuclear repulsion energy41.692533
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 wB97X-D/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 3451 0.04      
2 A 3508 3356 1.85      
3 A 1707 1633 13.67      
4 A 1348 1289 3.44      
5 A 1154 1104 8.46      
6 A 841 805 87.44      
7 A 451 431 42.01      
8 B 3613 3456 0.71      
9 B 3497 3345 18.01      
10 B 1689 1616 16.42      
11 B 1317 1260 5.51      
12 B 991 948 159.81      

Unscaled Zero Point Vibrational Energy (zpe) 11861.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 11345.7 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 wB97X-D/6-311G**
ABC
4.85136 0.81921 0.81861

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.712 -0.072
N2 0.000 -0.712 -0.072
H3 -0.238 1.106 0.832
H4 0.238 -1.106 0.832
H5 0.925 1.031 -0.326
H6 -0.925 -1.031 -0.326

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42411.01492.04481.01111.9899
N21.42412.04481.01491.98991.0111
H31.01492.04482.26341.64302.5263
H42.04481.01492.26342.52631.6430
H51.01111.98991.64302.52632.7712
H61.98991.01112.52631.64302.7712

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.861 N1 N2 H6 108.413
N2 N1 H3 112.861 N2 N1 H5 108.413
H3 N1 H5 108.377 H4 N2 H6 108.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.419      
2 N -0.419      
3 H 0.199      
4 H 0.199      
5 H 0.221      
6 H 0.221      


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 2.076 2.076
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.108 2.648 0.000
y 2.648 -12.588 0.000
z 0.000 0.000 -12.764
Traceless
 xyz
x 0.568 2.648 0.000
y 2.648 -0.152 0.000
z 0.000 0.000 -0.415
Polar
3z2-r2-0.831
x2-y20.480
xy2.648
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.245 0.242 0.000
y 0.242 2.844 0.000
z 0.000 0.000 2.214


<r2> (average value of r2) Å2
<r2> 22.911
(<r2>)1/2 4.787