return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for Na2O (disodium monoxide)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no D*H 1Σg
Energy calculated at G2
 hartrees
Energy at 0K-398.842909
Energy at 298.15K-398.837440
HF Energy-398.485854
Nuclear repulsion energy64.159646
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 HF/6-31G*
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 404 380 0.00      
2 Σu 764 719 203.49      
3 Πu 49 47 147.51      
3 Πu 49 47 147.51      

Unscaled Zero Point Vibrational Energy (zpe) 632.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 596.3 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=FULL/6-31G*
B
0.09089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.000
Na2 0.000 0.000 2.008
Na3 0.000 0.000 -2.008

Atom - Atom Distances (Å)
  O1 Na2 Na3
O12.00842.0084
Na22.00844.0168
Na32.00844.0168

picture of disodium monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na2 O1 Na3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability