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

using model chemistry: B3LYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-110.639176
Energy at 298.15K-110.641881
HF Energy-110.639176
Nuclear repulsion energy32.206523
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 B3LYP/6-31G(2df,p)
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 3175 3064 37.52      
2 A1 1670 1611 5.89      
3 A1 1365 1317 5.90      
4 A2 1285 1240 0.00      
5 B2 3077 2969 106.09      
6 B2 1568 1513 68.24      

Unscaled Zero Point Vibrational Energy (zpe) 6069.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5856.7 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 B3LYP/6-31G(2df,p)
ABC
9.73294 1.31233 1.15640

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 -0.120
N2 0.000 -0.619 -0.120
H3 0.000 1.025 0.840
H4 0.000 -1.025 0.840

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23781.04221.9037
N21.23781.90371.0422
H31.04221.90372.0505
H41.90371.04222.0505

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 112.947 N2 N1 H3 112.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.227      
2 N -0.227      
3 H 0.227      
4 H 0.227      


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 2.704 2.704
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.865 0.000 0.000
y 0.000 -12.165 0.000
z 0.000 0.000 -11.451
Traceless
 xyz
x -0.057 0.000 0.000
y 0.000 -0.507 0.000
z 0.000 0.000 0.563
Polar
3z2-r21.127
x2-y20.300
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.290 0.000 0.000
y 0.000 3.084 0.000
z 0.000 0.000 2.179


<r2> (average value of r2) Å2
<r2> 16.463
(<r2>)1/2 4.058