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

using model chemistry: CCSD(T)=FULL/cc-pCVDZ

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(T)=FULL/cc-pCVDZ
 hartrees
Energy at 0K-188.269345
Energy at 298.15K-188.269408
HF Energy-187.649066
Nuclear repulsion energy57.731651
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(T)=FULL/cc-pCVDZ
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 1340 1298        
2 Σu 2401 2326        
3 Πu 652 632        
3 Πu 652 632        

Unscaled Zero Point Vibrational Energy (zpe) 2522.9 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 2444.2 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(T)=FULL/cc-pCVDZ
B
0.38298

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pCVDZ

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 1.173
O3 0.000 0.000 -1.173

Atom - Atom Distances (Å)
  C1 O2 O3
C11.17301.1730
O21.17302.3460
O31.17302.3460

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