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

using model chemistry: CCSD(T)/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(T)/TZVP
 hartrees
Energy at 0K-110.405642
Energy at 298.15K-110.408340
HF Energy-110.021218
Nuclear repulsion energy31.986637
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(T)/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 3212 3091        
2 A1 1563 1505        
3 A1 1341 1291        
4 A2 1246 1199        
5 B2 3119 3002        
6 B2 1536 1478        

Unscaled Zero Point Vibrational Energy (zpe) 6008.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5783.1 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(T)/TZVP
ABC
9.60206 1.29250 1.13916

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 -0.121
N2 0.000 -0.626 -0.121
H3 0.000 1.011 0.845
H4 0.000 -1.011 0.845

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25251.03991.9007
N21.25251.90071.0399
H31.03991.90072.0210
H41.90071.03992.0210

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 111.686 N2 N1 H3 111.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability