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All results from a given calculation for N2H2 ((E)-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 C2H 1Ag
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-110.416565
Energy at 298.15K-110.419271
HF Energy-110.033133
Nuclear repulsion energy32.076869
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 Ag 3266 3144        
2 Ag 1614 1553        
3 Ag 1554 1495        
4 Au 1331 1281        
5 Bu 3295 3172        
6 Bu 1348 1297        

Unscaled Zero Point Vibrational Energy (zpe) 6203.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5970.8 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
9.96468 1.29780 1.14825

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 0.000
N2 0.000 -0.627 0.000
H3 0.995 0.909 0.000
H4 -0.995 -0.909 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25461.03371.8303
N21.25461.83031.0337
H31.03371.83032.6950
H41.83031.03372.6950

picture of (E)-diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 105.822 N2 N1 H3 105.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability