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

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-110.072938
Energy at 298.15K-110.075633
HF Energy-110.072938
Nuclear repulsion energy32.195629
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 SVWN/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 3046 3014 55.45      
2 A1 1665 1647 11.96      
3 A1 1280 1266 6.30      
4 A2 1239 1226 0.00      
5 B2 2922 2891 152.20      
6 B2 1483 1467 57.96      

Unscaled Zero Point Vibrational Energy (zpe) 5816.8 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5756.3 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 SVWN/6-311G**
ABC
9.57370 1.31804 1.15854

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.616 -0.121
N2 0.000 -0.616 -0.121
H3 0.000 1.035 0.847
H4 0.000 -1.035 0.847

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23221.05461.9139
N21.23221.91391.0546
H31.05461.91392.0704
H41.91391.05462.0704

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 113.417 N2 N1 H3 113.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.182      
2 N -0.182      
3 H 0.182      
4 H 0.182      


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 2.991 2.991
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.973 0.000 0.000
y 0.000 -12.543 0.000
z 0.000 0.000 -11.665
Traceless
 xyz
x 0.131 0.000 0.000
y 0.000 -0.724 0.000
z 0.000 0.000 0.593
Polar
3z2-r21.186
x2-y20.570
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.195 0.000 0.000
y 0.000 3.255 0.000
z 0.000 0.000 2.244


<r2> (average value of r2) Å2
<r2> 16.628
(<r2>)1/2 4.078