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

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-110.511626
Energy at 298.15K-110.514329
HF Energy-110.031560
Nuclear repulsion energy32.149606
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)=FULL/aug-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 3260 3142        
2 A1 1586 1529        
3 A1 1371 1321        
4 A2 1256 1210        
5 B2 3171 3056        
6 B2 1563 1506        

Unscaled Zero Point Vibrational Energy (zpe) 6103.6 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5882.0 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)=FULL/aug-cc-pVTZ
ABC
9.76678 1.30330 1.14986

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 -0.120
N2 0.000 -0.623 -0.120
H3 0.000 1.008 0.838
H4 0.000 -1.008 0.838

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24691.03251.8922
N21.24691.89221.0325
H31.03251.89222.0165
H41.89221.03252.0165

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 111.882 N2 N1 H3 111.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability