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

using model chemistry: CCSD=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-188.123119
Energy at 298.15K-188.123195
HF Energy-187.635468
Nuclear repulsion energy57.888263
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/6-31+G**
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 1377 1377 0.00      
2 Σu 2418 2418 752.12      
3 Πu 673 673 36.35      
3 Πu 673 673 36.35      

Unscaled Zero Point Vibrational Energy (zpe) 2569.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2569.7 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=FULL/6-31+G**
B
0.38490

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

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 1.170
O3 0.000 0.000 -1.170

Atom - Atom Distances (Å)
  C1 O2 O3
C11.17011.1701
O21.17012.3402
O31.17012.3402

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