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

using model chemistry: CCSD(T)/cc-pCVTZ

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)/cc-pCVTZ
 hartrees
Energy at 0K-188.336362
Energy at 298.15K-188.336436
HF Energy-187.707121
Nuclear repulsion energy58.112904
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)/cc-pCVTZ
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 1347 1301        
2 Σu 2392 2311        
3 Πu 665 642        
3 Πu 665 642        

Unscaled Zero Point Vibrational Energy (zpe) 2534.5 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 2448.3 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)/cc-pCVTZ
B
0.38805

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

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 1.165
O3 0.000 0.000 -1.165

Atom - Atom Distances (Å)
  C1 O2 O3
C11.16531.1653
O21.16532.3307
O31.16532.3307

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