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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B3LYPultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-111.915857
Energy at 298.15K 
HF Energy-111.915857
Nuclear repulsion energy41.530298
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 B3LYPultrafine/cc-pVTZ
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 3551 3433 0.04      
2 A 3455 3340 3.52      
3 A 1687 1631 10.43      
4 A 1332 1288 3.99      
5 A 1112 1075 13.33      
6 A 810 783 63.06      
7 A 434 420 36.90      
8 B 3558 3439 0.98      
9 B 3444 3330 15.30      
10 B 1675 1619 12.67      
11 B 1300 1257 4.95      
12 B 999 966 140.77      

Unscaled Zero Point Vibrational Energy (zpe) 11678.6 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 11289.7 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 B3LYPultrafine/cc-pVTZ
ABC
4.83499 0.81034 0.80913

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 -0.076
N2 0.000 -0.718 -0.076
H3 -0.230 1.098 0.837
H4 0.230 -1.098 0.837
H5 0.937 1.020 -0.307
H6 -0.937 -1.020 -0.307

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43561.01522.04541.01121.9881
N21.43562.04541.01521.98811.0112
H31.01522.04542.24401.63582.5092
H42.04541.01522.24402.50921.6358
H51.01121.98811.63582.50922.7705
H61.98811.01122.50921.63582.7705

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.004 N1 N2 H6 107.413
N2 N1 H3 112.004 N2 N1 H5 107.413
H3 N1 H5 107.652 H4 N2 H6 107.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.291      
2 N -0.291      
3 H 0.136      
4 H 0.136      
5 H 0.155      
6 H 0.155      


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 1.929 1.929
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.323 2.519 -0.006
y 2.519 -12.939 0.000
z -0.006 0.000 -12.985
Traceless
 xyz
x 0.639 2.519 -0.006
y 2.519 -0.285 0.000
z -0.006 0.000 -0.354
Polar
3z2-r2-0.708
x2-y20.616
xy2.519
xz-0.006
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.566 0.233 -0.004
y 0.233 3.267 -0.009
z -0.004 -0.009 2.547


<r2> (average value of r2) Å2
<r2> 23.201
(<r2>)1/2 4.817