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

using model chemistry: M06-2X/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 M06-2X/6-31G
 hartrees
Energy at 0K-110.519429
Energy at 298.15K-110.522134
HF Energy-110.519429
Nuclear repulsion energy31.887541
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 M06-2X/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 3167 3167 75.99      
2 A1 1674 1674 7.17      
3 A1 1368 1368 2.75      
4 A2 1299 1299 0.00      
5 B2 3072 3072 84.56      
6 B2 1550 1550 88.07      

Unscaled Zero Point Vibrational Energy (zpe) 6064.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6064.6 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 M06-2X/6-31G
ABC
10.00522 1.27268 1.12906

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.624 -0.118
N2 0.000 -0.624 -0.118
H3 0.000 1.075 0.828
H4 0.000 -1.075 0.828

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24881.04821.9448
N21.24881.94481.0482
H31.04821.94482.1491
H41.94481.04822.1491

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 115.433 N2 N1 H3 115.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.273      
2 N -0.273      
3 H 0.273      
4 H 0.273      


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 3.597 3.597
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.032 0.000 0.000
y 0.000 -12.653 0.000
z 0.000 0.000 -11.986
Traceless
 xyz
x 0.288 0.000 0.000
y 0.000 -0.645 0.000
z 0.000 0.000 0.356
Polar
3z2-r20.713
x2-y20.622
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.884 0.000 0.000
y 0.000 3.162 0.000
z 0.000 0.000 1.920


<r2> (average value of r2) Å2
<r2> 16.970
(<r2>)1/2 4.119