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

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-110.595213
Energy at 298.15K-110.597921
HF Energy-110.595213
Nuclear repulsion energy32.269017
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 mPW1PW91/6-31G*
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 3217 3051 51.68      
2 A1 1722 1633 9.24      
3 A1 1403 1330 4.25      
4 A2 1300 1232 0.00      
5 B2 3115 2954 123.51      
6 B2 1593 1510 61.30      

Unscaled Zero Point Vibrational Energy (zpe) 6174.4 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 5855.2 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 mPW1PW91/6-31G*
ABC
9.75608 1.31807 1.16119

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.617 -0.120
N2 0.000 -0.617 -0.120
H3 0.000 1.024 0.839
H4 0.000 -1.024 0.839

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23481.04141.9010
N21.23481.90101.0414
H31.04141.90102.0484
H41.90101.04142.0484

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 112.995 N2 N1 H3 112.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.298      
2 N -0.298      
3 H 0.298      
4 H 0.298      


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 3.021 3.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.891 0.000 0.000
y 0.000 -12.300 0.000
z 0.000 0.000 -11.498
Traceless
 xyz
x 0.008 0.000 0.000
y 0.000 -0.605 0.000
z 0.000 0.000 0.597
Polar
3z2-r21.195
x2-y20.409
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.009 0.000 0.000
y 0.000 3.011 0.000
z 0.000 0.000 2.020


<r2> (average value of r2) Å2
<r2> 16.473
(<r2>)1/2 4.059