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 N2H2 ((Z)-Diazene)

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-110.527030
Energy at 298.15K-110.529734
HF Energy-110.414689
Nuclear repulsion energy32.040868
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 B2PLYP/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 3232 3232 50.58      
2 A1 1626 1626 6.89      
3 A1 1372 1372 3.93      
4 A2 1284 1284 0.00      
5 B2 3138 3138 107.39      
6 B2 1569 1569 58.63      

Unscaled Zero Point Vibrational Energy (zpe) 6110.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6110.1 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 B2PLYP/6-31G**
ABC
9.71371 1.29510 1.14274

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.624 -0.120
N2 0.000 -0.624 -0.120
H3 0.000 1.023 0.841
H4 0.000 -1.023 0.841

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24811.04021.9067
N21.24811.90671.0402
H31.04021.90672.0459
H41.90671.04022.0459

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 112.548 N2 N1 H3 112.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.232      
2 N -0.232      
3 H 0.232      
4 H 0.232      


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 2.969 2.969
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.920 0.000 0.000
y 0.000 -12.400 0.000
z 0.000 0.000 -11.607
Traceless
 xyz
x 0.084 0.000 0.000
y 0.000 -0.636 0.000
z 0.000 0.000 0.553
Polar
3z2-r21.106
x2-y20.480
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.032 0.000 0.000
y 0.000 2.988 0.000
z 0.000 0.000 2.045


<r2> (average value of r2) Å2
<r2> 16.640
(<r2>)1/2 4.079