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 H2NN (Isodiazene)

using model chemistry: B3PW91/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-110.604711
Energy at 298.15K 
HF Energy-110.604711
Nuclear repulsion energy32.641242
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 B3PW91/cc-pVTZ
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 3023 2907 128.56      
2 A1 1737 1671 4.05      
3 A1 1640 1577 34.30      
4 B1 1014 975 95.05      
5 B2 2970 2856 155.42      
6 B2 1334 1283 4.48      

Unscaled Zero Point Vibrational Energy (zpe) 5859.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5634.3 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 B3PW91/cc-pVTZ
ABC
11.17429 1.31490 1.17646

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.454
N2 0.000 0.000 0.751
H3 0.000 0.865 -1.040
H4 0.000 -0.865 -1.040

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20501.04481.0448
N21.20501.98871.9887
H31.04481.98871.7303
H41.04481.98871.7303

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.100 N2 N1 H4 124.100
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.043      
2 N -0.295      
3 H 0.126      
4 H 0.126      


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 -3.407 3.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.867 0.000 0.000
y 0.000 -11.443 0.000
z 0.000 0.000 -12.377
Traceless
 xyz
x 0.043 0.000 0.000
y 0.000 0.679 0.000
z 0.000 0.000 -0.722
Polar
3z2-r2-1.443
x2-y2-0.424
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.439 0.000 0.000
y 0.000 2.314 0.000
z 0.000 0.000 3.718


<r2> (average value of r2) Å2
<r2> 16.479
(<r2>)1/2 4.059