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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: wB97X-D/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 wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-111.843599
Energy at 298.15K-111.849056
HF Energy-111.843599
Nuclear repulsion energy41.684736
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 wB97X-D/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 3650 3477 3.44      
2 A 3539 3371 1.40      
3 A 1712 1631 17.15      
4 A 1337 1274 2.20      
5 A 1156 1101 10.17      
6 A 816 778 115.86      
7 A 467 445 42.14      
8 B 3653 3480 6.87      
9 B 3532 3365 10.29      
10 B 1693 1613 23.31      
11 B 1309 1247 6.07      
12 B 947 902 183.70      

Unscaled Zero Point Vibrational Energy (zpe) 11904.5 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 11340.2 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 wB97X-D/cc-pVDZ
ABC
4.87746 0.81850 0.81771

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.713 -0.070
N2 0.000 -0.713 -0.070
H3 -0.246 1.118 0.830
H4 0.246 -1.118 0.830
H5 0.918 1.043 -0.343
H6 -0.918 -1.043 -0.343

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42591.01662.05501.01322.0004
N21.42592.05501.01662.00041.0132
H31.01662.05502.29031.65392.5495
H42.05501.01662.29032.54951.6539
H51.01322.00041.65392.54952.7792
H62.00041.01322.54951.65392.7792

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 113.507 N1 N2 H6 109.023
N2 N1 H3 113.507 N2 N1 H5 109.023
H3 N1 H5 109.135 H4 N2 H6 109.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.605      
2 N -0.605      
3 H 0.289      
4 H 0.289      
5 H 0.316      
6 H 0.316      


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 2.147 2.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.705 2.879 0.000
y 2.879 -13.030 0.000
z 0.000 0.000 -13.257
Traceless
 xyz
x 0.439 2.879 0.000
y 2.879 -0.050 0.000
z 0.000 0.000 -0.389
Polar
3z2-r2-0.778
x2-y20.326
xy2.879
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.101 0.286 0.000
y 0.286 2.730 0.000
z 0.000 0.000 2.031


<r2> (average value of r2) Å2
<r2> 23.274
(<r2>)1/2 4.824