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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: HF/6-31G*

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/6-31G*
 hartrees
Energy at 0K-109.963581
Energy at 298.15K 
HF Energy-109.963581
Nuclear repulsion energy32.748685
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/6-31G*
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 3538 3179 8.61 185.21 0.14 0.25
2 A1 1901 1708 7.42 15.07 0.30 0.47
3 A1 1716 1542 0.59 5.60 0.75 0.85
4 B1 1008 906 190.40 0.82 0.75 0.86
5 B2 3624 3257 6.69 130.05 0.75 0.86
6 B2 1453 1306 1.52 5.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6620.6 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 5948.6 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/6-31G*
ABC
11.54254 1.31183 1.17796

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.463
N2 0.000 0.000 0.752
H3 0.000 0.851 -1.012
H4 0.000 -0.851 -1.012

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21491.01311.0131
N21.21491.95881.9588
H31.01311.95881.7024
H41.01311.95881.7024

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 122.834 N2 N1 H4 122.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.471      
2 N -0.244      
3 H 0.358      
4 H 0.358      


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 -3.511 3.511
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.954 0.000 0.000
y 0.000 -11.157 0.000
z 0.000 0.000 -12.045
Traceless
 xyz
x -0.353 0.000 0.000
y 0.000 0.842 0.000
z 0.000 0.000 -0.489
Polar
3z2-r2-0.978
x2-y2-0.797
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.985 0.000 0.000
y 0.000 1.625 0.000
z 0.000 0.000 2.865


<r2> (average value of r2) Å2
<r2> 16.276
(<r2>)1/2 4.034