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

using model chemistry: QCISD(TQ)/TZVP

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 QCISD(TQ)/TZVP
 hartrees
Energy at 0K-188.227849
Energy at 298.15K-188.227927
HF Energy-187.698432
Nuclear repulsion energy58.196438
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 QCISD(TQ)/TZVP
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 1373        
2 Σu 2417 2417        
3 Πu 671 671        
3 Πu 671 671        

Unscaled Zero Point Vibrational Energy (zpe) 2565.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2565.9 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 QCISD(TQ)/TZVP
B
0.38886

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/TZVP

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 1.164
O3 0.000 0.000 -1.164

Atom - Atom Distances (Å)
  C1 O2 O3
C11.16411.1641
O21.16412.3282
O31.16412.3282

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