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

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

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 QCISD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-188.394609
Energy at 298.15K-188.394680
HF Energy-187.709047
Nuclear repulsion energy58.198422
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 QCISD(T)=FULL/daug-cc-pVTZ
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 1347 1347 0.00      
2 Σu 2378 2378 0.00      
3 Πu 669 669 0.00      
3 Πu 669 669 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2530.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2530.7 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 QCISD(T)=FULL/daug-cc-pVTZ
B
0.38919

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

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
C11.16361.1636
O21.16362.3272
O31.16362.3272

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