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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HSEh1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-111.793042
Energy at 298.15K-111.798494
HF Energy-111.793042
Nuclear repulsion energy41.822742
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 HSEh1PBE/6-311+G(3df,2p)
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 3607 3607 3.11      
2 A 3512 3512 1.72      
3 A 1693 1693 10.33      
4 A 1335 1335 3.01      
5 A 1150 1150 8.77      
6 A 809 809 73.83      
7 A 459 459 36.12      
8 B 3612 3612 5.10      
9 B 3504 3504 10.29      
10 B 1681 1681 14.35      
11 B 1303 1303 4.41      
12 B 968 968 138.29      

Unscaled Zero Point Vibrational Energy (zpe) 11815.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11815.2 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 HSEh1PBE/6-311+G(3df,2p)
ABC
4.88930 0.82513 0.82423

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.708 -0.073
N2 0.000 -0.708 -0.073
H3 -0.240 1.099 0.831
H4 0.240 -1.099 0.831
H5 0.927 1.025 -0.318
H6 -0.927 -1.025 -0.318

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.41661.01352.03501.01001.9810
N21.41662.03501.01351.98101.0100
H31.01352.03502.24991.63932.5110
H42.03501.01352.24992.51101.6393
H51.01001.98101.63932.51102.7644
H61.98101.01002.51101.63932.7644

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.684 N1 N2 H6 108.273
N2 N1 H3 112.684 N2 N1 H5 108.273
H3 N1 H5 108.216 H4 N2 H6 108.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.323      
2 N -0.323      
3 H 0.151      
4 H 0.151      
5 H 0.172      
6 H 0.172      


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 1.916 1.916
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.658 2.578 0.000
y 2.578 -13.070 0.000
z 0.000 0.000 -13.271
Traceless
 xyz
x 0.512 2.578 0.000
y 2.578 -0.105 0.000
z 0.000 0.000 -0.407
Polar
3z2-r2-0.815
x2-y20.411
xy2.578
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.017 0.081 0.000
y 0.081 3.559 0.000
z 0.000 0.000 3.040


<r2> (average value of r2) Å2
<r2> 23.153
(<r2>)1/2 4.812