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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B97D3/TZVP

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/TZVP
 hartrees
Energy at 0K-111.846504
Energy at 298.15K-111.851915
HF Energy-111.846504
Nuclear repulsion energy41.384660
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/TZVP
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 3491 3440 0.12      
2 A 3380 3331 5.29      
3 A 1671 1646 13.31      
4 A 1306 1287 2.48      
5 A 1088 1072 19.67      
6 A 767 756 78.75      
7 A 442 436 37.62      
8 B 3497 3447 0.08      
9 B 3368 3320 27.75      
10 B 1650 1626 16.55      
11 B 1278 1260 5.27      
12 B 969 955 146.22      

Unscaled Zero Point Vibrational Energy (zpe) 11452.2 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 11287.3 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 B97D3/TZVP
ABC
4.79568 0.80502 0.80474

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.719 -0.075
N2 0.000 -0.719 -0.075
H3 -0.226 1.106 0.842
H4 0.226 -1.106 0.842
H5 0.939 1.022 -0.317
H6 -0.939 -1.022 -0.317

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43881.02032.05541.01571.9934
N21.43882.05541.02031.99341.0157
H31.02032.05542.25841.64522.5262
H42.05541.02032.25842.52621.6452
H51.01571.99341.64522.52622.7759
H61.99341.01572.52621.64522.7759

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.285 N1 N2 H6 107.351
N2 N1 H3 112.285 N2 N1 H5 107.351
H3 N1 H5 107.809 H4 N2 H6 107.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.408      
2 N -0.408      
3 H 0.192      
4 H 0.192      
5 H 0.216      
6 H 0.216      


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 2.100 2.100
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.469 2.735 0.000
y 2.735 -13.040 0.000
z 0.000 0.000 -13.139
Traceless
 xyz
x 0.621 2.735 0.000
y 2.735 -0.236 0.000
z 0.000 0.000 -0.385
Polar
3z2-r2-0.770
x2-y20.571
xy2.735
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.536 0.193 0.000
y 0.193 3.190 0.000
z 0.000 0.000 2.535


<r2> (average value of r2) Å2
<r2> 23.392
(<r2>)1/2 4.836