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

using model chemistry: B2PLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-109.849553
Energy at 298.15K-109.852246
HF Energy-109.769258
Nuclear repulsion energy31.321003
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 B2PLYP/3-21G
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 2990 2990 93.90      
2 A1 1424 1424 0.55      
3 A1 1305 1305 6.17      
4 A2 1256 1256 0.00      
5 B2 2868 2868 135.28      
6 B2 1565 1565 77.13      

Unscaled Zero Point Vibrational Energy (zpe) 5703.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5703.8 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 B2PLYP/3-21G
ABC
9.58370 1.22793 1.08847

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.639 -0.121
N2 0.000 -0.639 -0.121
H3 0.000 1.067 0.846
H4 0.000 -1.067 0.846

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.27791.05771.9611
N21.27791.96111.0577
H31.05771.96112.1341
H41.96111.05772.1341

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 113.874 N2 N1 H3 113.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.250      
2 N -0.250      
3 H 0.250      
4 H 0.250      


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 3.244 3.244
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.766 0.000 0.000
y 0.000 -12.448 0.000
z 0.000 0.000 -11.650
Traceless
 xyz
x 0.283 0.000 0.000
y 0.000 -0.740 0.000
z 0.000 0.000 0.457
Polar
3z2-r20.914
x2-y20.682
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.753 0.000 0.000
y 0.000 2.864 0.000
z 0.000 0.000 1.733


<r2> (average value of r2) Å2
<r2> 17.096
(<r2>)1/2 4.135