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

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-110.599568
Energy at 298.15K-110.602261
HF Energy-110.599568
Nuclear repulsion energy31.383953
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 B3LYP/SDD
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 3099 2979 108.03      
2 A1 1563 1502 4.15      
3 A1 1304 1254 6.37      
4 A2 1249 1200 0.00      
5 B2 3000 2884 97.89      
6 B2 1486 1429 58.84      

Unscaled Zero Point Vibrational Energy (zpe) 5850.1 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 5623.7 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 B3LYP/SDD
ABC
9.87262 1.22670 1.09112

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.636 -0.119
N2 0.000 -0.636 -0.119
H3 0.000 1.094 0.834
H4 0.000 -1.094 0.834

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.27221.05701.9748
N21.27221.97481.0570
H31.05701.97482.1871
H41.97481.05702.1871

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 115.642 N2 N1 H3 115.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.217      
2 N -0.217      
3 H 0.217      
4 H 0.217      


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 3.510 3.510
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.017 0.000 0.000
y 0.000 -12.648 0.000
z 0.000 0.000 -12.045
Traceless
 xyz
x 0.329 0.000 0.000
y 0.000 -0.617 0.000
z 0.000 0.000 0.288
Polar
3z2-r20.577
x2-y20.631
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.950 0.000 0.000
y 0.000 3.317 0.000
z 0.000 0.000 2.099


<r2> (average value of r2) Å2
<r2> 17.288
(<r2>)1/2 4.158