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

using model chemistry: CCSD=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 CCSD=FULL/TZVP
 hartrees
Energy at 0K-110.425651
Energy at 298.15K-110.428356
HF Energy-110.022604
Nuclear repulsion energy32.189639
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=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 3258 3087 48.28      
2 A1 1633 1548 5.54      
3 A1 1365 1293 0.17      
4 A2 1274 1207 0.00      
5 B2 3168 3002 68.17      
6 B2 1557 1475 40.55      

Unscaled Zero Point Vibrational Energy (zpe) 6127.3 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5805.6 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=FULL/TZVP
ABC
9.70113 1.31036 1.15443

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 -0.120
N2 0.000 -0.621 -0.120
H3 0.000 1.008 0.841
H4 0.000 -1.008 0.841

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24291.03631.8922
N21.24291.89221.0363
H31.03631.89222.0168
H41.89221.03632.0168

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 111.926 N2 N1 H3 111.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability