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

using model chemistry: CID/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-37.352310
Energy at 298.15K-37.352407
HF Energy-36.923605
Nuclear repulsion energy29.954453
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/CEP-121G*
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 1409 1302 0.00      
2 Σu 2441 2255 894.26      
3 Πu 694 642 41.06      
3 Πu 694 642 41.06      

Unscaled Zero Point Vibrational Energy (zpe) 2619.1 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 2420.1 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 CID/CEP-121G*
B
0.38763

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/CEP-121G*

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 1.166
O3 0.000 0.000 -1.166

Atom - Atom Distances (Å)
  C1 O2 O3
C11.16601.1660
O21.16602.3319
O31.16602.3319

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