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: QCISD(T)=FULL/daug-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 QCISD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-110.483546
Energy at 298.15K 
HF Energy-110.012561
Nuclear repulsion energy32.479974
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 QCISD(T)=FULL/daug-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 3147 3147        
2 A1 1740 1740        
3 A1 1590 1590        
4 B1 1017 1017        
5 B2 3131 3131        
6 B2 1314 1314        

Unscaled Zero Point Vibrational Energy (zpe) 5968.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5968.8 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 QCISD(T)=FULL/daug-cc-pVTZ
ABC
11.24092 1.29533 1.16148

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVTZ

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 0.757
H3 0.000 0.863 -1.031
H4 0.000 -0.863 -1.031

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21891.03351.0335
N21.21891.98531.9853
H31.03351.98531.7251
H41.03351.98531.7251

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.423 N2 N1 H4 123.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability