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

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-20.769372
Energy at 298.15K-20.772074
HF Energy-20.454667
Nuclear repulsion energy18.400381
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-31G*
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 3340 3171 0.00      
2 Ag 1626 1543 0.00      
3 Ag 1511 1435 0.00      
4 Au 1335 1267 107.38      
5 Bu 3366 3196 24.07      
6 Bu 1341 1273 70.06      

Unscaled Zero Point Vibrational Energy (zpe) 6258.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5942.1 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-31G*
ABC
9.63717 1.24076 1.09924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.644 0.000
N2 0.000 -0.644 0.000
H3 1.007 0.910 0.000
H4 -1.007 -0.910 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.28841.04171.8520
N21.28841.85201.0417
H31.04171.85202.7149
H41.85201.04172.7149

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 104.785 N2 N1 H3 104.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability