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

using model chemistry: QCISD(T)/CEP-31G*

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(T)/CEP-31G*
 hartrees
Energy at 0K-37.391188
Energy at 298.15K-37.391218
HF Energy-36.911346
Nuclear repulsion energy29.321439
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(T)/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 1327 1265        
2 Σu 2378 2268        
3 Πu 635 606        
3 Πu 635 606        

Unscaled Zero Point Vibrational Energy (zpe) 2487.5 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2372.4 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(T)/CEP-31G*
B
0.37177

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/CEP-31G*

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 1.191
O3 0.000 0.000 -1.191

Atom - Atom Distances (Å)
  C1 O2 O3
C11.19061.1906
O21.19062.3812
O31.19062.3812

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