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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: SVWN/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 SVWN/6-31G*
 hartrees
Energy at 0K-111.279854
Energy at 298.15K-111.285298
HF Energy-111.279854
Nuclear repulsion energy41.749146
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 SVWN/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 3475 3409 0.64      
2 A 3350 3286 6.05      
3 A 1667 1636 9.69      
4 A 1315 1290 0.98      
5 A 1172 1150 4.60      
6 A 760 746 107.64      
7 A 496 487 40.63      
8 B 3481 3415 0.22      
9 B 3343 3280 43.50      
10 B 1654 1623 11.57      
11 B 1279 1254 2.91      
12 B 940 922 185.81      

Unscaled Zero Point Vibrational Energy (zpe) 11466.1 cm-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 11248.3 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 SVWN/6-31G*
ABC
4.78611 0.83158 0.83046

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.702 -0.073
N2 0.000 -0.702 -0.073
H3 -0.240 1.115 0.838
H4 0.240 -1.115 0.838
H5 0.939 1.024 -0.325
H6 -0.939 -1.024 -0.325

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.40321.02942.04661.02391.9807
N21.40322.04661.02941.98071.0239
H31.02942.04662.28111.65862.5332
H42.04661.02942.28112.53321.6586
H51.02391.98071.65862.53322.7788
H61.98071.02392.53321.65862.7788

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 113.673 N1 N2 H6 108.376
N2 N1 H3 113.673 N2 N1 H5 108.376
H3 N1 H5 107.753 H4 N2 H6 107.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.633      
2 N -0.633      
3 H 0.303      
4 H 0.303      
5 H 0.331      
6 H 0.331      


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 2.145 2.145
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.124 2.734 0.000
y 2.734 -12.547 0.000
z 0.000 0.000 -12.867
Traceless
 xyz
x 0.583 2.734 0.000
y 2.734 -0.052 0.000
z 0.000 0.000 -0.531
Polar
3z2-r2-1.062
x2-y20.423
xy2.734
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.042 0.294 0.000
y 0.294 2.804 0.000
z 0.000 0.000 2.019


<r2> (average value of r2) Å2
<r2> 22.861
(<r2>)1/2 4.781