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

using model chemistry: CID/cc-pCVQZ

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 CID/cc-pCVQZ
 hartrees
Energy at 0K-188.291742
Energy at 298.15K 
HF Energy-187.724636
Nuclear repulsion energy59.143176
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 CID/cc-pCVQZ
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 1454 1454 0.00      
2 Σu 2512 2512 866.48      
3 Πu 729 729 42.97      
3 Πu 729 729 42.97      

Unscaled Zero Point Vibrational Energy (zpe) 2711.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2711.8 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 CID/cc-pCVQZ
B
0.40176

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pCVQZ

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 1.145
O3 0.000 0.000 -1.145

Atom - Atom Distances (Å)
  C1 O2 O3
C11.14531.1453
O21.14532.2905
O31.14532.2905

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