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All results from a given calculation for N2H2 ((Z)-Diazene)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-20.781387
Energy at 298.15K-20.784084
HF Energy-20.448429
Nuclear repulsion energy18.450931
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 MP2/CEP-121G*
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 3245 3092 54.90      
2 A1 1501 1430 3.17      
3 A1 1364 1299 3.04      
4 A2 1259 1200 0.00      
5 B2 3164 3015 73.31      
6 B2 1531 1459 32.51      

Unscaled Zero Point Vibrational Energy (zpe) 6032.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5747.4 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 MP2/CEP-121G*
ABC
9.52576 1.24867 1.10396

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.638 -0.121
N2 0.000 -0.638 -0.121
H3 0.000 1.023 0.849
H4 0.000 -1.023 0.849

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.27541.04401.9236
N21.27541.92361.0440
H31.04401.92362.0466
H41.92361.04402.0466

picture of (Z)-Diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.676 N2 N1 H3 111.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability