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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: HF/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-20.428913
Energy at 298.15K 
HF Energy-20.428913
Nuclear repulsion energy18.881027
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/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3585 3219 2.86 174.66 0.14 0.24
2 A1 1889 1696 11.51 9.15 0.30 0.47
3 A1 1711 1537 2.20 6.63 0.63 0.77
4 B1 974 875 215.27 0.61 0.75 0.86
5 B2 3693 3317 1.16 103.35 0.75 0.86
6 B2 1412 1268 2.89 7.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6632.2 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 5955.7 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 HF/CEP-31G*
ABC
11.37183 1.27038 1.14272

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.473
N2 0.000 0.000 0.764
H3 0.000 0.858 -1.019
H4 0.000 -0.858 -1.019

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23751.01631.0163
N21.23751.97831.9783
H31.01631.97831.7152
H41.01631.97831.7152

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 122.451 N2 N1 H4 122.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.402      
2 N -0.223      
3 H 0.312      
4 H 0.312      


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 -3.516 3.516
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.058 0.000 0.000
y 0.000 -11.220 0.000
z 0.000 0.000 -12.137
Traceless
 xyz
x -0.379 0.000 0.000
y 0.000 0.877 0.000
z 0.000 0.000 -0.498
Polar
3z2-r2-0.996
x2-y2-0.838
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.962 0.000 0.000
y 0.000 1.602 0.000
z 0.000 0.000 3.156


<r2> (average value of r2) Å2
<r2> 14.959
(<r2>)1/2 3.868