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: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-188.371220
Energy at 298.15K-188.367673
HF Energy-187.636623
Nuclear repulsion energy59.466827
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 CBS-Q
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 1517 1517 0.00      
2 Σu 2582 2582 1042.82      
3 Πu 749 749 69.97      
3 Πu 749 749 69.97      

Unscaled Zero Point Vibrational Energy (zpe) 2798.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2798.4 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 CBS-Q
B
0.38270

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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 1.139
O3 0.000 0.000 -1.139

Atom - Atom Distances (Å)
  C1 O2 O3
C11.13901.1390
O21.13902.2781
O31.13902.2781

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability