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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-111.799806
Energy at 298.15K-111.805275
HF Energy-111.799806
Nuclear repulsion energy41.739821
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 B1B95/6-31G*
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 3595 3413 0.98      
2 A 3484 3307 3.83      
3 A 1738 1650 12.01      
4 A 1369 1299 3.80      
5 A 1168 1109 8.89      
6 A 856 812 78.32      
7 A 454 431 46.14      
8 B 3601 3419 0.03      
9 B 3473 3297 27.10      
10 B 1723 1636 12.64      
11 B 1333 1265 4.66      
12 B 1035 982 162.57      

Unscaled Zero Point Vibrational Energy (zpe) 11914.1 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 11310.1 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 B1B95/6-31G*
ABC
4.81949 0.82382 0.82347

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

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 -0.217 1.094 0.841
H4 0.217 -1.094 0.841
H5 0.940 1.009 -0.309
H6 -0.940 -1.009 -0.309

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42081.01732.03541.01311.9732
N21.42082.03541.01731.97321.0131
H31.01732.03542.23021.63322.5031
H42.03541.01732.23022.50311.6332
H51.01311.97321.63322.50312.7577
H61.97321.01312.50311.63322.7577

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.138 N1 N2 H6 107.143
N2 N1 H3 112.138 N2 N1 H5 107.143
H3 N1 H5 107.097 H4 N2 H6 107.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.628      
2 N -0.628      
3 H 0.301      
4 H 0.301      
5 H 0.327      
6 H 0.327      


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 2.199 2.199
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.008 2.762 0.000
y 2.762 -12.700 0.000
z 0.000 0.000 -12.702
Traceless
 xyz
x 0.693 2.762 0.000
y 2.762 -0.345 0.000
z 0.000 0.000 -0.348
Polar
3z2-r2-0.695
x2-y20.692
xy2.762
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.993 0.298 0.000
y 0.298 2.673 0.000
z 0.000 0.000 1.964


<r2> (average value of r2) Å2
<r2> 22.829
(<r2>)1/2 4.778