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

using model chemistry: HF/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-110.041099
Energy at 298.15K-110.043822
HF Energy-110.041099
Nuclear repulsion energy33.001843
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 HF/aug-cc-pVQZ
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 3532 3209 9.88      
2 A1 1866 1696 2.60      
3 A1 1492 1355 0.58      
4 A2 1405 1276 0.00      
5 B2 3465 3148 22.58      
6 B2 1693 1538 91.35      

Unscaled Zero Point Vibrational Energy (zpe) 6726.4 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 6110.9 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 HF/aug-cc-pVQZ
ABC
10.28056 1.37560 1.21326

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.605 -0.117
N2 0.000 -0.605 -0.117
H3 0.000 1.001 0.817
H4 0.000 -1.001 0.817

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20911.01441.8571
N21.20911.85711.0144
H31.01441.85712.0013
H41.85711.01442.0013

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 112.985 N2 N1 H3 112.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.281      
2 N -0.281      
3 H 0.281      
4 H 0.281      


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 3.001 3.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.288 0.000 0.000
y 0.000 -12.329 0.000
z 0.000 0.000 -11.639
Traceless
 xyz
x -0.304 0.000 0.000
y 0.000 -0.366 0.000
z 0.000 0.000 0.669
Polar
3z2-r21.339
x2-y20.041
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.952 0.000 0.000
y 0.000 3.531 0.000
z 0.000 0.000 2.476


<r2> (average value of r2) Å2
<r2> 16.194
(<r2>)1/2 4.024