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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B3LYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-111.873395
Energy at 298.15K-111.878832
HF Energy-111.873395
Nuclear repulsion energy41.477835
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 B3LYP/6-31G(2df,p)
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 3539 3415 0.39      
2 A 3443 3322 3.15      
3 A 1691 1631 9.14      
4 A 1349 1302 3.71      
5 A 1133 1094 10.65      
6 A 831 802 53.30      
7 A 426 411 37.85      
8 B 3547 3423 0.13      
9 B 3430 3310 21.33      
10 B 1679 1620 8.51      
11 B 1308 1262 4.91      
12 B 1033 997 130.59      

Unscaled Zero Point Vibrational Energy (zpe) 11703.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11294.2 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 B3LYP/6-31G(2df,p)
ABC
4.77981 0.81171 0.80882

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 -0.079
N2 0.000 -0.718 -0.079
H3 -0.227 1.094 0.840
H4 0.227 -1.094 0.840
H5 0.949 1.012 -0.286
H6 -0.949 -1.012 -0.286

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43641.01912.04491.01501.9842
N21.43642.04491.01911.98421.0150
H31.01912.04492.23491.63092.4950
H42.04491.01912.23492.49501.6309
H51.01501.98421.63092.49502.7750
H61.98421.01502.49501.63092.7750

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.646 N1 N2 H6 106.815
N2 N1 H3 111.646 N2 N1 H5 106.815
H3 N1 H5 106.599 H4 N2 H6 106.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.465      
2 N -0.465      
3 H 0.223      
4 H 0.223      
5 H 0.242      
6 H 0.242      


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 1.962 1.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.993 2.480 0.000
y 2.480 -12.712 0.000
z 0.000 0.000 -12.766
Traceless
 xyz
x 0.747 2.480 0.000
y 2.480 -0.333 0.000
z 0.000 0.000 -0.414
Polar
3z2-r2-0.827
x2-y20.720
xy2.480
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.274 0.274 0.000
y 0.274 2.938 0.000
z 0.000 0.000 2.216


<r2> (average value of r2) Å2
<r2> 23.034
(<r2>)1/2 4.799