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

using model chemistry: PBEPBE/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 PBEPBE/6-311G*
 hartrees
Energy at 0K-110.530659
Energy at 298.15K-110.533357
HF Energy-110.530659
Nuclear repulsion energy31.955823
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/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 3010 2979 104.06      
2 A1 1610 1593 10.38      
3 A1 1338 1324 9.92      
4 A2 1250 1237 0.00      
5 B2 2875 2845 195.89      
6 B2 1530 1515 46.71      

Unscaled Zero Point Vibrational Energy (zpe) 5806.5 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5746.1 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 PBEPBE/6-311G*
ABC
9.55639 1.29369 1.13944

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 -0.121
N2 0.000 -0.622 -0.121
H3 0.000 1.043 0.848
H4 0.000 -1.043 0.848

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24421.05601.9262
N21.24421.92621.0560
H31.05601.92622.0858
H41.92621.05602.0858

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 113.483 N2 N1 H3 113.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.260      
2 N -0.260      
3 H 0.260      
4 H 0.260      


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 2.950 2.950
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.992 0.000 0.000
y 0.000 -12.543 0.000
z 0.000 0.000 -11.700
Traceless
 xyz
x 0.130 0.000 0.000
y 0.000 -0.697 0.000
z 0.000 0.000 0.567
Polar
3z2-r21.133
x2-y20.551
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.113 0.000 0.000
y 0.000 3.261 0.000
z 0.000 0.000 2.223


<r2> (average value of r2) Å2
<r2> 16.779
(<r2>)1/2 4.096