return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-110.520981
Energy at 298.15K-110.523686
HF Energy-110.520981
Nuclear repulsion energy32.250011
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 HSEh1PBE/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 3182 3061 44.20      
2 A1 1725 1660 9.12      
3 A1 1347 1296 2.92      
4 A2 1286 1237 0.00      
5 B2 3073 2956 115.49      
6 B2 1557 1498 65.52      

Unscaled Zero Point Vibrational Energy (zpe) 6085.2 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 5853.3 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 HSEh1PBE/cc-pVDZ
ABC
9.59111 1.32210 1.16193

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.617 -0.121
N2 0.000 -0.617 -0.121
H3 0.000 1.019 0.846
H4 0.000 -1.019 0.846

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23371.04721.9003
N21.23371.90031.0472
H31.04721.90032.0383
H41.90031.04722.0383

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 112.590 N2 N1 H3 112.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.098      
2 N -0.098      
3 H 0.098      
4 H 0.098      


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 2.804 2.804
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.675 0.000 0.000
y 0.000 -12.242 0.000
z 0.000 0.000 -11.381
Traceless
 xyz
x 0.136 0.000 0.000
y 0.000 -0.714 0.000
z 0.000 0.000 0.577
Polar
3z2-r21.155
x2-y20.566
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.050 0.000 0.000
y 0.000 3.024 0.000
z 0.000 0.000 2.011


<r2> (average value of r2) Å2
<r2> 16.390
(<r2>)1/2 4.048