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

using model chemistry: SVWN/aug-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 SVWN/aug-cc-pVDZ
 hartrees
Energy at 0K-110.061494
Energy at 298.15K-110.064189
HF Energy-110.061494
Nuclear repulsion energy32.052744
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/aug-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 3069 3046 44.01      
2 A1 1659 1646 3.86      
3 A1 1286 1276 8.75      
4 A2 1225 1216 0.00      
5 B2 2961 2938 103.40      
6 B2 1471 1460 56.78      

Unscaled Zero Point Vibrational Energy (zpe) 5835.4 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 5791.1 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/aug-cc-pVDZ
ABC
9.50976 1.30524 1.14771

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/aug-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 1.035 0.850
H4 0.000 -1.035 0.850

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23951.05601.9185
N21.23951.91851.0560
H31.05601.91852.0698
H41.91851.05602.0698

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 113.152 N2 N1 H3 113.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.003      
2 N 0.003      
3 H -0.003      
4 H -0.003      


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 2.839 2.839
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.392 0.000 0.000
y 0.000 -12.745 0.000
z 0.000 0.000 -12.114
Traceless
 xyz
x 0.038 0.000 0.000
y 0.000 -0.492 0.000
z 0.000 0.000 0.454
Polar
3z2-r20.908
x2-y20.353
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.057 0.000 0.000
y 0.000 3.926 0.000
z 0.000 0.000 3.078


<r2> (average value of r2) Å2
<r2> 16.924
(<r2>)1/2 4.114