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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/cc-pVTZ
 hartrees
Energy at 0K-110.469756
Energy at 298.15K-110.472459
HF Energy-110.028221
Nuclear repulsion energy32.052892
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 QCISD(TQ)/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 3237 3237        
2 A1 1578 1578        
3 A1 1372 1372        
4 A2 1259 1259        
5 B2 3147 3147        
6 B2 1566 1566        

Unscaled Zero Point Vibrational Energy (zpe) 6079.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6079.7 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 QCISD(TQ)/cc-pVTZ
ABC
9.67336 1.29654 1.14330

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.625 -0.120
N2 0.000 -0.625 -0.120
H3 0.000 1.008 0.842
H4 0.000 -1.008 0.842

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25091.03591.8958
N21.25091.89581.0359
H31.03591.89582.0156
H41.89581.03592.0156

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 111.661 N2 N1 H3 111.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability