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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B97D3/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B97D3/aug-cc-pVDZ
 hartrees
Energy at 0K-111.825784
Energy at 298.15K-111.831183
HF Energy-111.825784
Nuclear repulsion energy41.229303
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 B97D3/aug-cc-pVDZ
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 3464 3464 0.30      
2 A 3359 3359 8.65      
3 A 1636 1636 7.51      
4 A 1305 1305 2.71      
5 A 1089 1089 15.99      
6 A 777 777 43.98      
7 A 421 421 33.98      
8 B 3471 3471 0.12      
9 B 3346 3346 23.94      
10 B 1620 1620 9.50      
11 B 1265 1265 4.70      
12 B 985 985 104.55      

Unscaled Zero Point Vibrational Energy (zpe) 11368.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11368.7 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 B97D3/aug-cc-pVDZ
ABC
4.71788 0.80194 0.79975

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.722 -0.079
N2 0.000 -0.722 -0.079
H3 -0.223 1.101 0.847
H4 0.223 -1.101 0.847
H5 0.955 1.016 -0.292
H6 -0.955 -1.016 -0.292

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44501.02552.05731.02141.9947
N21.44502.05731.02551.99471.0214
H31.02552.05732.24611.64142.5127
H42.05731.02552.24612.51271.6414
H51.02141.99471.64142.51272.7884
H61.99471.02142.51271.64142.7884

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.638 N1 N2 H6 106.693
N2 N1 H3 111.638 N2 N1 H5 106.693
H3 N1 H5 106.623 H4 N2 H6 106.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.009      
2 N 0.009      
3 H -0.040      
4 H -0.040      
5 H 0.031      
6 H 0.031      


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 1.949 1.949
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.736 2.564 0.000
y 2.564 -13.500 0.000
z 0.000 0.000 -13.496
Traceless
 xyz
x 0.762 2.564 0.000
y 2.564 -0.385 0.000
z 0.000 0.000 -0.378
Polar
3z2-r2-0.755
x2-y20.764
xy2.564
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.368 0.113 0.000
y 0.113 4.078 0.000
z 0.000 0.000 3.404


<r2> (average value of r2) Å2
<r2> 23.685
(<r2>)1/2 4.867