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

using model chemistry: MP4/CEP-121G*

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 MP4/CEP-121G*
 hartrees
Energy at 0K-37.433473
Energy at 298.15K-37.433479
HF Energy-36.916190
Nuclear repulsion energy29.263018
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 MP4/CEP-121G*
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 1230 1160        
2 Σu 2289 2160        
3 Πu 616 581        
3 Πu 616 581        

Unscaled Zero Point Vibrational Energy (zpe) 2374.9 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 2241.4 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 MP4/CEP-121G*
B
0.37029

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/CEP-121G*

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 1.193
O3 0.000 0.000 -1.193

Atom - Atom Distances (Å)
  C1 O2 O3
C11.19301.1930
O21.19302.3859
O31.19302.3859

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