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All results from a given calculation for N2 (Nitrogen diatomic)

using model chemistry: QCISD(T)/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at QCISD(T)/CEP-31G*
 hartrees
Energy at 0K-19.711819
Energy at 298.15K-19.711817
HF Energy-19.387880
Nuclear repulsion energy11.518851
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(T)/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 Σg 2312 2205        

Unscaled Zero Point Vibrational Energy (zpe) 1156.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1102.6 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(T)/CEP-31G*
B
1.82773

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.574
N2 0.000 0.000 -0.574

Atom - Atom Distances (Å)
  N1 N2
N11.1477
N21.1477

picture of Nitrogen diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability