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

using model chemistry: LSDA/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 LSDA/6-31G**
 hartrees
Energy at 0K-110.042583
Energy at 298.15K-110.045277
HF Energy-110.042583
Nuclear repulsion energy32.070694
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 LSDA/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 3046 2989 61.90      
2 A1 1675 1644 11.71      
3 A1 1300 1276 10.34      
4 A2 1236 1213 0.00      
5 B2 2921 2867 173.20      
6 B2 1490 1462 57.37      

Unscaled Zero Point Vibrational Energy (zpe) 5834.0 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5724.9 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 LSDA/6-31G**
ABC
9.52801 1.30676 1.14915

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 -0.121
N2 0.000 -0.619 -0.121
H3 0.000 1.040 0.849
H4 0.000 -1.040 0.849

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23751.05731.9211
N21.23751.92111.0573
H31.05731.92112.0790
H41.92111.05732.0790

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 113.449 N2 N1 H3 113.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.244      
2 N -0.244      
3 H 0.244      
4 H 0.244      


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 2.933 2.933
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.926 0.000 0.000
y 0.000 -12.351 0.000
z 0.000 0.000 -11.623
Traceless
 xyz
x 0.061 0.000 0.000
y 0.000 -0.577 0.000
z 0.000 0.000 0.516
Polar
3z2-r21.031
x2-y20.425
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.051 0.000 0.000
y 0.000 3.156 0.000
z 0.000 0.000 2.185


<r2> (average value of r2) Å2
<r2> 16.642
(<r2>)1/2 4.079