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

using model chemistry: CCD/6-31G*

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 CCD/6-31G*
 hartrees
Energy at 0K-188.096189
Energy at 298.15K-188.096256
HF Energy-187.631363
Nuclear repulsion energy58.007717
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/6-31G*
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 1406 1331 0.00      
2 Σu 2472 2339 685.64      
3 Πu 667 631 37.43      
3 Πu 667 631 37.43      

Unscaled Zero Point Vibrational Energy (zpe) 2605.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2466.1 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/6-31G*
B
0.38649

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

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 1.168
O3 0.000 0.000 -1.168

Atom - Atom Distances (Å)
  C1 O2 O3
C11.16771.1677
O21.16772.3354
O31.16772.3354

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability