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: TPSSh/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/TZVP
 hartrees
Energy at 0K-110.649202
Energy at 298.15K 
HF Energy-110.649202
Nuclear repulsion energy32.462837
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 TPSSh/TZVP
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 2987 2879 143.47 442.23 0.14 0.25
2 A1 1758 1694 5.51 34.41 0.23 0.38
3 A1 1604 1545 37.38 26.17 0.42 0.59
4 B1 1030 993 108.11 5.19 0.75 0.86
5 B2 2925 2819 205.15 617.34 0.75 0.86
6 B2 1334 1286 13.50 23.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5819.3 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5608.0 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 TPSSh/TZVP
ABC
11.11734 1.29883 1.16296

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.457
N2 0.000 0.000 0.756
H3 0.000 0.867 -1.046
H4 0.000 -0.867 -1.046

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21261.04821.0482
N21.21261.99911.9991
H31.04821.99911.7347
H41.04821.99911.7347

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.162 N2 N1 H4 124.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.080      
2 N -0.286      
3 H 0.183      
4 H 0.183      


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 -3.450 3.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.306 0.000 0.000
y 0.000 2.468 0.000
z 0.000 0.000 3.966


<r2> (average value of r2) Å2
<r2> 16.696
(<r2>)1/2 4.086