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All results from a given calculation for N2H2 ((E)-diazene)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-110.400999
Energy at 298.15K-110.403704
HF Energy-110.015871
Nuclear repulsion energy31.839456
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-pVDZ
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 3237 3143        
2 Ag 1606 1560        
3 Ag 1552 1507        
4 Au 1307 1269        
5 Bu 3267 3173        
6 Bu 1336 1298        

Unscaled Zero Point Vibrational Energy (zpe) 6152.0 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5974.8 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)=FULL/aug-cc-pVDZ
ABC
9.82155 1.27816 1.13098

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.632 0.000
N2 0.000 -0.632 0.000
H3 1.002 0.915 0.000
H4 -1.002 -0.915 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26451.04071.8431
N21.26451.84311.0407
H31.04071.84312.7132
H41.84311.04072.7132

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 105.764 N2 N1 H3 105.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability