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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B97D3/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/cc-pVDZ
 hartrees
Energy at 0K-111.802540
Energy at 298.15K-111.807936
HF Energy-111.802540
Nuclear repulsion energy41.180805
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/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 3416 3386 2.25      
2 A 3303 3275 13.60      
3 A 1648 1634 6.94      
4 A 1324 1313 3.84      
5 A 1104 1095 11.04      
6 A 789 782 41.71      
7 A 403 399 35.00      
8 B 3426 3396 1.38      
9 B 3280 3252 40.22      
10 B 1633 1619 7.85      
11 B 1282 1271 4.76      
12 B 1034 1025 99.17      

Unscaled Zero Point Vibrational Energy (zpe) 11321.2 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 11224.9 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/cc-pVDZ
ABC
4.64036 0.80546 0.80104

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.722 -0.085
N2 0.000 -0.722 -0.085
H3 -0.218 1.094 0.853
H4 0.218 -1.094 0.853
H5 0.973 1.001 -0.258
H6 -0.973 -1.001 -0.258

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44441.03212.05571.02651.9866
N21.44442.05571.03211.98661.0265
H31.03212.05572.23131.63092.4888
H42.05571.03212.23132.48881.6309
H51.02651.98661.63092.48882.7918
H61.98661.02652.48881.63092.7918

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.123 N1 N2 H6 105.781
N2 N1 H3 111.123 N2 N1 H5 105.781
H3 N1 H5 104.788 H4 N2 H6 104.788
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.161      
2 N -0.161      
3 H 0.070      
4 H 0.070      
5 H 0.091      
6 H 0.091      


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 2.031 2.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.862 2.443 0.000
y 2.443 -12.811 0.000
z 0.000 0.000 -12.781
Traceless
 xyz
x 0.934 2.443 0.000
y 2.443 -0.489 0.000
z 0.000 0.000 -0.445
Polar
3z2-r2-0.890
x2-y20.949
xy2.443
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.236 0.303 0.000
y 0.303 2.891 0.000
z 0.000 0.000 2.145


<r2> (average value of r2) Å2
<r2> 23.175
(<r2>)1/2 4.814