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

using model chemistry: CISD/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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-188.253673
Energy at 298.15K-188.253795
HF Energy-187.711601
Nuclear repulsion energy58.870291
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/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 1437 1437 0.00      
2 Σu 2482 2482 844.81      
3 Πu 720 720 39.89      
3 Πu 720 720 39.89      

Unscaled Zero Point Vibrational Energy (zpe) 2679.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2679.2 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 CISD/daug-cc-pVTZ
B
0.39807

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.151
O3 0.000 0.000 -1.151

Atom - Atom Distances (Å)
  C1 O2 O3
C11.15061.1506
O21.15062.3012
O31.15062.3012

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