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

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

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/cc-pVQZ
 hartrees
Energy at 0K-110.571768
Energy at 298.15K-110.574476
HF Energy-110.047188
Nuclear repulsion energy32.281096
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/cc-pVQZ
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 3290 3177        
2 Ag 1625 1569        
3 Ag 1577 1523        
4 Au 1333 1288        
5 Bu 3321 3207        
6 Bu 1356 1309        

Unscaled Zero Point Vibrational Energy (zpe) 6251.3 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 6036.3 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/cc-pVQZ
ABC
10.15196 1.31278 1.16246

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 0.000
N2 0.000 -0.623 0.000
H3 0.986 0.910 0.000
H4 -0.986 -0.910 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24621.02721.8227
N21.24621.82271.0272
H31.02721.82272.6836
H41.82271.02722.6836

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 106.199 N2 N1 H3 106.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability