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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-110.545980
Energy at 298.15K-110.548688
HF Energy-110.039601
Nuclear repulsion energy32.382108
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=FULL/aug-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 A1 3305 3305 22.06      
2 A1 1662 1662 1.65      
3 A1 1395 1395 1.17      
4 A2 1289 1289 0.00      
5 B2 3223 3223 39.33      
6 B2 1584 1584 61.83      

Unscaled Zero Point Vibrational Energy (zpe) 6228.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6228.8 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=FULL/aug-cc-pVQZ
ABC
9.87493 1.32415 1.16759

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.618 -0.119
N2 0.000 -0.618 -0.119
H3 0.000 1.006 0.834
H4 0.000 -1.006 0.834

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23561.02911.8831
N21.23561.88311.0291
H31.02911.88312.0129
H41.88311.02912.0129

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 112.191 N2 N1 H3 112.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability