return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CO2 (Carbon dioxide)

using model chemistry: MP2=FULL/6-311+G(3df,2pd)

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 MP2=FULL/6-311+G(3df,2pd)
 hartrees
Energy at 0K-188.380387
Energy at 298.15K-188.380472
HF Energy-187.705582
Nuclear repulsion energy58.179811
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 MP2=FULL/6-311+G(3df,2pd)
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 1344 1344 0.00      
2 Σu 2444 2444 593.12      
3 Πu 683 683 25.04      
3 Πu 683 683 25.04      

Unscaled Zero Point Vibrational Energy (zpe) 2576.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2576.9 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 MP2=FULL/6-311+G(3df,2pd)
B
0.38878

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2pd)

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
C11.16421.1642
O21.16422.3285
O31.16422.3285

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