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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-20.614469
Energy at 298.15K-20.617152
HF Energy-20.376434
Nuclear repulsion energy17.913112
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 MP2/CEP-121G
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 3067 2993 120.12      
2 A1 1358 1325 0.03      
3 A1 1270 1240 2.17      
4 A2 1224 1195 0.00      
5 B2 2985 2913 75.61      
6 B2 1464 1428 24.15      

Unscaled Zero Point Vibrational Energy (zpe) 5683.9 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5547.5 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 MP2/CEP-121G
ABC
9.49755 1.15745 1.03172

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.660 -0.121
N2 0.000 -0.660 -0.121
H3 0.000 1.082 0.850
H4 0.000 -1.082 0.850

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.32021.05931.9950
N21.32021.99501.0593
H31.05931.99502.1645
H41.99501.05932.1645

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 113.486 N2 N1 H3 113.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability