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 CO2 (Carbon dioxide)

using model chemistry: CCSD(T)/LANL2DZ

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(T)/LANL2DZ
 hartrees
Energy at 0K-187.897137
Energy at 298.15K-187.897115
HF Energy-187.545744
Nuclear repulsion energy56.033003
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(T)/LANL2DZ
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 1203 1135        
2 Σu 2174 2050        
3 Πu 597 563        
3 Πu 597 563        

Unscaled Zero Point Vibrational Energy (zpe) 2284.9 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2154.9 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(T)/LANL2DZ
B
0.36047

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/LANL2DZ

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 1.209
O3 0.000 0.000 -1.209

Atom - Atom Distances (Å)
  C1 O2 O3
C11.20911.2091
O21.20912.4182
O31.20912.4182

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