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

using model chemistry: QCISD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-185.278122
Energy at 298.15K-185.277838
HF Energy-185.062355
Nuclear repulsion energy55.234434
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/STO-3G
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 1264 1264 0.00      
2 Σu 2345 2345 98.22      
3 Πu 469 469 9.08      
3 Πu 469 469 9.08      

Unscaled Zero Point Vibrational Energy (zpe) 2273.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2273.8 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 QCISD/STO-3G
B
0.35041

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/STO-3G

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 1.226
O3 0.000 0.000 -1.226

Atom - Atom Distances (Å)
  C1 O2 O3
C11.22631.2263
O21.22632.4526
O31.22632.4526

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