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: MP4=FULL/SDD

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=FULL/SDD
 hartrees
Energy at 0K-187.959384
Energy at 298.15K-187.959306
HF Energy-187.539200
Nuclear repulsion energy55.184888
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=FULL/SDD
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 1081 1081        
2 Σu 2169 2169        
3 Πu 564 564        
3 Πu 564 564        

Unscaled Zero Point Vibrational Energy (zpe) 2189.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2189.0 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=FULL/SDD
B
0.34964

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/SDD

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 1.228
O3 0.000 0.000 -1.228

Atom - Atom Distances (Å)
  C1 O2 O3
C11.22771.2277
O21.22772.4553
O31.22772.4553

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