return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Na2O2 (disodium dioxide)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-473.835436
Energy at 298.15K 
HF Energy-473.403424
Nuclear repulsion energy125.905721
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 CCSD/TZVP
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 677 646 0.00      
2 Ag 351 335 0.00      
3 B1u 553 528 147.00      
4 B2u 252 240 123.51      
5 B3g 487 465 0.00      
6 B3u 79 75 142.11      

Unscaled Zero Point Vibrational Energy (zpe) 1198.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1144.0 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 CCSD/TZVP
ABC
0.81827 0.09653 0.08634

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.949
Na2 0.000 0.000 -1.949
O3 0.000 0.803 0.000
O4 0.000 -0.803 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.89782.10772.1077
Na23.89782.10772.1077
O32.10772.10771.6050
O42.10772.10771.6050

picture of disodium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na1 O3 Na2 135.239 Na1 O4 Na2 135.239
O3 Na1 O4 44.761 O3 Na2 O4 44.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability