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All results from a given calculation for N2H2 ((Z)-Diazene)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-110.542393
Energy at 298.15K-110.545100
HF Energy-110.542393
Nuclear repulsion energy32.360962
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 HSEh1PBE/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 3215 3087 45.72      
2 A1 1711 1644 9.05      
3 A1 1357 1303 1.89      
4 A2 1295 1243 0.00      
5 B2 3112 2989 100.07      
6 B2 1560 1498 60.05      

Unscaled Zero Point Vibrational Energy (zpe) 6124.5 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5881.9 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 HSEh1PBE/6-311G**
ABC
9.76582 1.32719 1.16840

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.615 -0.120
N2 0.000 -0.615 -0.120
H3 0.000 1.019 0.838
H4 0.000 -1.019 0.838

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23091.03961.8946
N21.23091.89461.0396
H31.03961.89462.0379
H41.89461.03962.0379

picture of (Z)-Diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.837 N2 N1 H3 112.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.169      
2 N -0.169      
3 H 0.169      
4 H 0.169      


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 2.987 2.987
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.873 0.000 0.000
y 0.000 -12.431 0.000
z 0.000 0.000 -11.522
Traceless
 xyz
x 0.104 0.000 0.000
y 0.000 -0.734 0.000
z 0.000 0.000 0.630
Polar
3z2-r21.259
x2-y20.559
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.177 0.000 0.000
y 0.000 3.127 0.000
z 0.000 0.000 2.114


<r2> (average value of r2) Å2
<r2> 16.445
(<r2>)1/2 4.055