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

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

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-pCVTZ
 hartrees
Energy at 0K-188.493965
Energy at 298.15K-188.494041
HF Energy-187.707543
Nuclear repulsion energy58.193706
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-pCVTZ
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 1352 1306        
2 Σu 2400 2319        
3 Πu 667 644        
3 Πu 667 644        

Unscaled Zero Point Vibrational Energy (zpe) 2542.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2456.5 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-pCVTZ
B
0.38913

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

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 1.164
O3 0.000 0.000 -1.164

Atom - Atom Distances (Å)
  C1 O2 O3
C11.16371.1637
O21.16372.3274
O31.16372.3274

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