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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-111.173078
Energy at 298.15K-111.178420
HF Energy-111.173078
Nuclear repulsion energy41.054559
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 B1B95/3-21G*
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 3519 3360 3.70      
2 A 3384 3231 8.80      
3 A 1740 1661 10.15      
4 A 1308 1249 2.76      
5 A 1125 1075 10.88      
6 A 623 594 151.91      
7 A 483 461 17.04      
8 B 3526 3367 1.16      
9 B 3371 3219 24.77      
10 B 1724 1646 8.32      
11 B 1288 1230 7.00      
12 B 825 788 214.15      

Unscaled Zero Point Vibrational Energy (zpe) 11457.5 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 10940.8 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 B1B95/3-21G*
ABC
4.80833 0.78863 0.78591

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.725 -0.067
N2 0.000 -0.725 -0.067
H3 -0.249 1.136 0.838
H4 0.249 -1.136 0.838
H5 0.917 1.049 -0.369
H6 -0.917 -1.049 -0.369

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.45091.02452.08441.01862.0200
N21.45092.08441.02452.02001.0186
H31.02452.08442.32491.68082.5839
H42.08441.02452.32492.58391.6808
H51.01862.02001.68082.58392.7868
H62.02001.01862.58391.68082.7868

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 113.598 N1 N2 H6 108.503
N2 N1 H3 113.598 N2 N1 H5 108.503
H3 N1 H5 110.706 H4 N2 H6 110.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.566      
2 N -0.566      
3 H 0.267      
4 H 0.267      
5 H 0.299      
6 H 0.299      


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 2.230 2.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.923 2.874 0.000
y 2.874 -11.910 0.000
z 0.000 0.000 -12.415
Traceless
 xyz
x 0.240 2.874 0.000
y 2.874 0.259 0.000
z 0.000 0.000 -0.499
Polar
3z2-r2-0.998
x2-y2-0.013
xy2.874
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.601 0.335 0.000
y 0.335 2.471 0.000
z 0.000 0.000 1.621


<r2> (average value of r2) Å2
<r2> 23.241
(<r2>)1/2 4.821