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: MP2/Sadlej_pVTZ

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/Sadlej_pVTZ
 hartrees
Energy at 0K-188.190260
Energy at 298.15K-188.190318
HF Energy-187.687164
Nuclear repulsion energy57.430972
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/Sadlej_pVTZ
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 1314 1264 0.00      
2 Σu 2412 2321 562.90      
3 Πu 651 626 21.83      
3 Πu 651 626 21.83      

Unscaled Zero Point Vibrational Energy (zpe) 2514.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2418.9 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/Sadlej_pVTZ
B
0.37884

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Sadlej_pVTZ

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 1.179
O3 0.000 0.000 -1.179

Atom - Atom Distances (Å)
  C1 O2 O3
C11.17941.1794
O21.17942.3588
O31.17942.3588

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