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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-110.313532
Energy at 298.15K 
HF Energy-109.975442
Nuclear repulsion energy32.235289
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/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 3097 2933 86.41      
2 A1 1743 1651 3.10      
3 A1 1637 1551 15.96      
4 B1 983 932 100.61      
5 B2 3081 2919 135.52      
6 B2 1333 1263 2.38      

Unscaled Zero Point Vibrational Energy (zpe) 5937.1 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5624.3 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 CCSD/cc-pVDZ
ABC
11.14056 1.27582 1.14473

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

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 0.762
H3 0.000 0.866 -1.052
H4 0.000 -0.866 -1.052

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.22421.04851.0485
N21.22422.01102.0110
H31.04852.01101.7329
H41.04852.01101.7329

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.275 N2 N1 H4 124.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability