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

using model chemistry: CCSD=FULL/CEP-121G

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=FULL/CEP-121G
 hartrees
Energy at 0K-37.133311
Energy at 298.15K-37.133277
HF Energy-36.795838
Nuclear repulsion energy28.886416
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=FULL/CEP-121G
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 1218 1218 0.00      
2 Σu 2121 2121 727.51      
3 Πu 577 577 28.95      
3 Πu 577 577 28.95      

Unscaled Zero Point Vibrational Energy (zpe) 2246.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2246.2 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=FULL/CEP-121G
B
0.36048

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/CEP-121G

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
O21.20912.4181
O31.20912.4181

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