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: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-110.355920
Energy at 298.15K 
HF Energy-110.006816
Nuclear repulsion energy32.564829
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 CCD/TZVP
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 3205 3039 47.47      
2 A1 1783 1690 0.01      
3 A1 1647 1562 12.57      
4 B1 1043 989 122.62      
5 B2 3242 3074 46.92      
6 B2 1372 1301 6.45      

Unscaled Zero Point Vibrational Energy (zpe) 6146.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5826.8 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 CCD/TZVP
ABC
11.27194 1.30318 1.16813

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.460
N2 0.000 0.000 0.754
H3 0.000 0.861 -1.031
H4 0.000 -0.861 -1.031

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21441.03351.0335
N21.21441.98241.9824
H31.03351.98241.7227
H41.03351.98241.7227

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.548 N2 N1 H4 123.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability