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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-111.826059
Energy at 298.15K-111.831531
HF Energy-111.826059
Nuclear repulsion energy41.720186
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 mPW1PW91/6-31G*
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 3597 3411 0.81      
2 A 3484 3304 3.61      
3 A 1743 1653 12.19      
4 A 1373 1302 3.68      
5 A 1172 1111 9.07      
6 A 856 812 80.97      
7 A 458 434 46.86      
8 B 3603 3417 0.10      
9 B 3473 3293 27.47      
10 B 1728 1639 13.16      
11 B 1337 1268 4.71      
12 B 1035 981 166.61      

Unscaled Zero Point Vibrational Energy (zpe) 11927.8 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 11311.1 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 mPW1PW91/6-31G*
ABC
4.81627 0.82319 0.82270

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.710 -0.076
N2 0.000 -0.710 -0.076
H3 -0.220 1.096 0.841
H4 0.220 -1.096 0.841
H5 0.940 1.010 -0.310
H6 -0.940 -1.010 -0.310

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42091.01812.03731.01371.9745
N21.42092.03731.01811.97451.0137
H31.01812.03732.23521.63562.5054
H42.03731.01812.23522.50541.6356
H51.01371.97451.63562.50542.7595
H61.97451.01372.50541.63562.7595

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.239 N1 N2 H6 107.205
N2 N1 H3 112.239 N2 N1 H5 107.205
H3 N1 H5 107.217 H4 N2 H6 107.217
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.640      
2 N -0.640      
3 H 0.307      
4 H 0.307      
5 H 0.333      
6 H 0.333      


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 2.216 2.216
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.013 2.781 0.000
y 2.781 -12.692 0.000
z 0.000 0.000 -12.718
Traceless
 xyz
x 0.692 2.781 0.000
y 2.781 -0.326 0.000
z 0.000 0.000 -0.365
Polar
3z2-r2-0.731
x2-y20.679
xy2.781
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.982 0.291 0.000
y 0.291 2.668 0.000
z 0.000 0.000 1.954


<r2> (average value of r2) Å2
<r2> 22.848
(<r2>)1/2 4.780