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All results from a given calculation for CO2 (Carbon dioxide)

using model chemistry: CCSD/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 CCSD/CEP-31G*
 hartrees
Energy at 0K-37.372064
Energy at 298.15K-37.372120
HF Energy-36.913484
Nuclear repulsion energy29.506770
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/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 1373 1295 0.00      
2 Σu 2420 2283 775.52      
3 Πu 657 620 31.48      
3 Πu 657 620 31.48      

Unscaled Zero Point Vibrational Energy (zpe) 2554.0 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2408.7 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/CEP-31G*
B
0.37613

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
O2 0.000 0.000 1.184
O3 0.000 0.000 -1.184

Atom - Atom Distances (Å)
  C1 O2 O3
C11.18371.1837
O21.18372.3673
O31.18372.3673

picture of Carbon dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability