return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-31G*

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 MP3/6-31G*
 hartrees
Energy at 0K-188.091757
Energy at 298.15K-188.091831
HF Energy-187.632020
Nuclear repulsion energy58.162860
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 MP3/6-31G*
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 1432 1344 0.00      
2 Σu 2493 2340 746.58      
3 Πu 672 631 39.30      
3 Πu 672 631 39.30      

Unscaled Zero Point Vibrational Energy (zpe) 2634.3 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2472.6 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 MP3/6-31G*
B
0.38856

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

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 1.165
O3 0.000 0.000 -1.165

Atom - Atom Distances (Å)
  C1 O2 O3
C11.16461.1646
O21.16462.3291
O31.16462.3291

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