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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G
 hartrees
Energy at 0K-187.856892
Energy at 298.15K-187.856810
HF Energy-187.510543
Nuclear repulsion energy56.711046
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 CCSD=FULL/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 1265 1265 0.00      
2 Σu 2209 2209 577.15      
3 Πu 544 544 30.35      
3 Πu 544 544 30.35      

Unscaled Zero Point Vibrational Energy (zpe) 2280.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2280.8 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 CCSD=FULL/6-31G
B
0.36940

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 1.194
O3 0.000 0.000 -1.194

Atom - Atom Distances (Å)
  C1 O2 O3
C11.19441.1944
O21.19442.3888
O31.19442.3888

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