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All results from a given calculation for Ne2 (Neon diatomic)

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-257.466789
Energy at 298.15K-257.467377
HF Energy-257.045197
Counterpoise corrected energy-256.739971
CP Energy at 298.15K-256.741184
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy18.691932
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/6-311G**
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 59 56 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 29.4 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 28.1 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 QCISD/6-311G**
B
0.21041

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ne1 0.000 0.000 1.416
Ne2 0.000 0.000 -1.416

Atom - Atom Distances (Å)
  Ne1 Ne2
Ne12.8310
Ne22.8310

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