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

using model chemistry: MP3=FULL/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 MP3=FULL/TZVP
 hartrees
Energy at 0K-110.418648
Energy at 298.15K-110.421356
HF Energy-110.023360
Nuclear repulsion energy32.328404
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 MP3=FULL/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 3312 3092 42.59      
2 A1 1684 1572 5.54      
3 A1 1381 1289 0.03      
4 A2 1293 1207 0.00      
5 B2 3229 3015 56.19      
6 B2 1571 1467 42.14      

Unscaled Zero Point Vibrational Energy (zpe) 6234.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5821.5 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 MP3=FULL/TZVP
ABC
9.77112 1.32229 1.16468

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 -0.120
N2 0.000 -0.619 -0.120
H3 0.000 1.005 0.838
H4 0.000 -1.005 0.838

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23701.03281.8848
N21.23701.88481.0328
H31.03281.88482.0094
H41.88481.03282.0094

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 111.956 N2 N1 H3 111.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability