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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-110.638251
Energy at 298.15K-110.640954
HF Energy-110.638251
Nuclear repulsion energy32.109567
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/cc-pVDZ
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 3117 3023 56.72      
2 A1 1679 1629 9.55      
3 A1 1338 1298 3.62      
4 A2 1271 1233 0.00      
5 B2 3003 2913 132.43      
6 B2 1551 1505 63.47      

Unscaled Zero Point Vibrational Energy (zpe) 5979.2 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 5799.9 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/cc-pVDZ
ABC
9.53698 1.30952 1.15142

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.620 -0.121
N2 0.000 -0.620 -0.121
H3 0.000 1.025 0.848
H4 0.000 -1.025 0.848

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23951.05071.9089
N21.23951.90891.0507
H31.05071.90892.0492
H41.90891.05072.0492

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 112.663 N2 N1 H3 112.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.086      
2 N -0.086      
3 H 0.086      
4 H 0.086      


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 2.746 2.746
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.663 0.000 0.000
y 0.000 -12.277 0.000
z 0.000 0.000 -11.429
Traceless
 xyz
x 0.190 0.000 0.000
y 0.000 -0.732 0.000
z 0.000 0.000 0.542
Polar
3z2-r21.083
x2-y20.615
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.048 0.000 0.000
y 0.000 3.059 0.000
z 0.000 0.000 2.037


<r2> (average value of r2) Å2
<r2> 16.486
(<r2>)1/2 4.060