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

using model chemistry: MP4=FULL/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 MP4=FULL/STO-3G
 hartrees
Energy at 0K-185.326503
Energy at 298.15K-185.326186
HF Energy-185.045307
Nuclear repulsion energy53.490394
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/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 1051 1051        
2 Σu 2374 2374        
3 Πu 468 468        
3 Πu 468 468        

Unscaled Zero Point Vibrational Energy (zpe) 2180.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2180.5 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/STO-3G
B
0.32877

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 1.266
O3 0.000 0.000 -1.266

Atom - Atom Distances (Å)
  C1 O2 O3
C11.26601.2660
O21.26602.5321
O31.26602.5321

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