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

using model chemistry: CISD/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 CISD/6-311+G(3df,2pd)
 hartrees
Energy at 0K-188.244284
Energy at 298.15K-188.244415
HF Energy-187.708757
Nuclear repulsion energy59.002462
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 CISD/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 1444 1444 0.00      
2 Σu 2503 2503 854.01      
3 Πu 729 729 42.48      
3 Πu 729 729 42.48      

Unscaled Zero Point Vibrational Energy (zpe) 2702.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2702.6 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 CISD/6-311+G(3df,2pd)
B
0.39986

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.148
O3 0.000 0.000 -1.148

Atom - Atom Distances (Å)
  C1 O2 O3
C11.14801.1480
O21.14802.2960
O31.14802.2960

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