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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CCSD(T)/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 CCSD(T)/TZVP
 hartrees
Energy at 0K-110.375599
Energy at 298.15K 
HF Energy-110.005760
Nuclear repulsion energy32.337692
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 CCSD(T)/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 3077 2961        
2 A1 1760 1694        
3 A1 1579 1520        
4 B1 1020 982        
5 B2 3063 2948        
6 B2 1341 1290        

Unscaled Zero Point Vibrational Energy (zpe) 5919.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5697.4 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 CCSD(T)/TZVP
ABC
11.19295 1.28364 1.15157

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.462
N2 0.000 0.000 0.760
H3 0.000 0.864 -1.043
H4 0.000 -0.864 -1.043

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.22241.04141.0414
N21.22241.99961.9996
H31.04141.99961.7288
H41.04141.99961.7288

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.894 N2 N1 H4 123.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability