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: B97D3/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G
 hartrees
Energy at 0K-110.502811
Energy at 298.15K 
HF Energy-110.502811
Nuclear repulsion energy31.860514
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 B97D3/6-31G
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 2884 2884 163.48 431.62 0.16 0.27
2 A1 1793 1793 7.37 32.25 0.27 0.43
3 A1 1516 1516 34.77 27.97 0.37 0.54
4 B1 1050 1050 150.59 6.14 0.75 0.86
5 B2 2771 2771 410.19 556.13 0.75 0.86
6 B2 1328 1328 21.40 32.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5671.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5671.1 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 B97D3/6-31G
ABC
11.12777 1.24072 1.11626

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.467
N2 0.000 0.000 0.773
H3 0.000 0.867 -1.070
H4 0.000 -0.867 -1.070

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24041.05611.0561
N21.24042.03732.0373
H31.05612.03731.7339
H41.05612.03731.7339

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.829 N2 N1 H4 124.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.378      
2 N -0.186      
3 H 0.282      
4 H 0.282      


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 -3.304 3.304
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.873 0.000 0.000
y 0.000 -11.580 0.000
z 0.000 0.000 -12.431
Traceless
 xyz
x 0.132 0.000 0.000
y 0.000 0.571 0.000
z 0.000 0.000 -0.704
Polar
3z2-r2-1.407
x2-y2-0.293
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.854 0.000 0.000
y 0.000 2.159 0.000
z 0.000 0.000 3.643


<r2> (average value of r2) Å2
<r2> 16.978
(<r2>)1/2 4.120