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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-111.230929
Energy at 298.15K-111.236458
HF Energy-111.230929
Nuclear repulsion energy42.215383
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 HF/Def2TZVPP
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 3813 3456 1.74      
2 A 3722 3373 0.43      
3 A 1830 1659 12.43      
4 A 1440 1305 5.74      
5 A 1209 1096 5.80      
6 A 930 843 87.33      
7 A 472 428 43.74      
8 B 3819 3461 5.60      
9 B 3714 3366 6.26      
10 B 1814 1645 14.94      
11 B 1408 1276 7.74      
12 B 1053 955 165.01      

Unscaled Zero Point Vibrational Energy (zpe) 12611.8 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 11431.3 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 HF/Def2TZVPP
ABC
5.04383 0.83568 0.83484

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.706 -0.072
N2 0.000 -0.706 -0.072
H3 -0.240 1.088 0.819
H4 0.240 -1.088 0.819
H5 0.910 1.026 -0.318
H6 -0.910 -1.026 -0.318

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.41290.99842.01780.99571.9727
N21.41292.01780.99841.97270.9957
H30.99842.01782.22831.61842.4928
H42.01780.99842.22832.49281.6184
H50.99571.97271.61842.49282.7436
H61.97270.99572.49281.61842.7436

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.475 N1 N2 H6 108.740
N2 N1 H3 112.475 N2 N1 H5 108.740
H3 N1 H5 108.502 H4 N2 H6 108.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.305      
2 N -0.305      
3 H 0.138      
4 H 0.138      
5 H 0.168      
6 H 0.168      


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 1.992 1.992
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.293 2.592 0.000
y 2.592 -12.770 0.000
z 0.000 0.000 -12.892
Traceless
 xyz
x 0.538 2.592 0.000
y 2.592 -0.177 0.000
z 0.000 0.000 -0.361
Polar
3z2-r2-0.722
x2-y20.476
xy2.592
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.439 0.180 0.000
y 0.180 3.081 0.000
z 0.000 0.000 2.431


<r2> (average value of r2) Å2
<r2> 22.702
(<r2>)1/2 4.765