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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: B97D3/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 B97D3/TZVP
 hartrees
Energy at 0K-110.585521
Energy at 298.15K 
HF Energy-110.585521
Nuclear repulsion energy32.452805
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/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 2831 2790 208.89 498.03 0.15 0.26
2 A1 1733 1708 15.09 36.19 0.21 0.35
3 A1 1599 1576 60.72 38.64 0.43 0.60
4 B1 1018 1003 91.28 7.85 0.75 0.86
5 B2 2689 2650 381.92 858.78 0.75 0.86
6 B2 1311 1292 20.60 38.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5589.9 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 5509.4 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/TZVP
ABC
11.01622 1.30166 1.16411

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.453
N2 0.000 0.000 0.755
H3 0.000 0.871 -1.055
H4 0.000 -0.871 -1.055

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20791.05921.0592
N21.20792.00902.0090
H31.05922.00901.7426
H41.05922.00901.7426

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.654 N2 N1 H4 124.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.066      
2 N -0.277      
3 H 0.171      
4 H 0.171      


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 -3.297 3.297
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.982 0.000 0.000
y 0.000 -11.790 0.000
z 0.000 0.000 -12.684
Traceless
 xyz
x 0.255 0.000 0.000
y 0.000 0.543 0.000
z 0.000 0.000 -0.798
Polar
3z2-r2-1.596
x2-y2-0.192
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.315 0.000 0.000
y 0.000 2.718 0.000
z 0.000 0.000 4.179


<r2> (average value of r2) Å2
<r2> 16.761
(<r2>)1/2 4.094