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

using model chemistry: CCD/6-311+G(3df,2pd)

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 CCD/6-311+G(3df,2pd)
 hartrees
Energy at 0K-188.295180
Energy at 298.15K-188.295292
HF Energy-187.707804
Nuclear repulsion energy58.683471
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 CCD/6-311+G(3df,2pd)
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 1412 1412 0.00      
2 Σu 2462 2462 821.96      
3 Πu 708 708 36.28      
3 Πu 708 708 36.28      

Unscaled Zero Point Vibrational Energy (zpe) 2645.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2645.0 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 CCD/6-311+G(3df,2pd)
B
0.39554

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2pd)

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 1.154
O3 0.000 0.000 -1.154

Atom - Atom Distances (Å)
  C1 O2 O3
C11.15421.1542
O21.15422.3085
O31.15422.3085

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