return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2NN (Isodiazene)

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-109.992193
Energy at 298.15K 
HF Energy-109.992193
Nuclear repulsion energy32.859529
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/6-311G*
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 3558 3218 11.06 175.83 0.16 0.28
2 A1 1930 1745 7.11 13.66 0.36 0.53
3 A1 1706 1543 0.53 4.87 0.74 0.85
4 B1 1025 927 171.16 0.78 0.75 0.86
5 B2 3641 3293 7.74 128.58 0.75 0.86
6 B2 1468 1328 1.67 5.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6664.0 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 6027.0 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/6-311G*
ABC
11.62115 1.32064 1.18588

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.461
N2 0.000 0.000 0.750
H3 0.000 0.848 -1.008
H4 0.000 -0.848 -1.008

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21101.00931.0093
N21.21101.95181.9518
H31.00931.95181.6967
H41.00931.95181.6967

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 122.806 N2 N1 H4 122.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.458      
2 N -0.208      
3 H 0.333      
4 H 0.333      


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 -3.482 3.482
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.973 0.000 0.000
y 0.000 -11.162 0.000
z 0.000 0.000 -12.123
Traceless
 xyz
x -0.330 0.000 0.000
y 0.000 0.886 0.000
z 0.000 0.000 -0.556
Polar
3z2-r2-1.112
x2-y2-0.811
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.091 0.000 0.000
y 0.000 1.610 0.000
z 0.000 0.000 2.961


<r2> (average value of r2) Å2
<r2> 16.237
(<r2>)1/2 4.029