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: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-110.529500
Energy at 298.15K 
HF Energy-110.529500
Nuclear repulsion energy32.396306
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 PBEPBE/Def2TZVPP
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 2827 2793 203.25 471.54 0.13 0.24
2 A1 1698 1677 19.14 34.77 0.17 0.29
3 A1 1602 1583 53.74 28.69 0.52 0.68
4 B1 995 982 82.05 5.98 0.75 0.86
5 B2 2687 2655 340.59 822.75 0.75 0.86
6 B2 1285 1269 13.45 32.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5546.7 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 5479.6 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 PBEPBE/Def2TZVPP
ABC
10.93638 1.29822 1.16047

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.454
N2 0.000 0.000 0.756
H3 0.000 0.874 -1.057
H4 0.000 -0.874 -1.057

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20941.06261.0626
N21.20942.01282.0128
H31.06262.01281.7490
H41.06262.01281.7490

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.614 N2 N1 H4 124.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.004      
2 N -0.316      
3 H 0.156      
4 H 0.156      


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 -3.306 3.306
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.090 0.000 0.000
y 0.000 -11.867 0.000
z 0.000 0.000 -12.738
Traceless
 xyz
x 0.213 0.000 0.000
y 0.000 0.547 0.000
z 0.000 0.000 -0.760
Polar
3z2-r2-1.520
x2-y2-0.223
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.554 0.000 0.000
y 0.000 2.912 0.000
z 0.000 0.000 4.227


<r2> (average value of r2) Å2
<r2> 16.843
(<r2>)1/2 4.104