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: G3MP2

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 G3MP2
 hartrees
Energy at 0K-188.378833
Energy at 298.15K-188.375265
HF Energy-187.634176
Nuclear repulsion energy59.246445
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 HF/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 1519 1431 0.00 12.33 0.19 0.32
2 Σu 2585 2436 988.59 0.00 0.00 0.00
3 Πu 746 703 68.93 0.00 0.00 0.00
3 Πu 746 703 68.93 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2797.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2635.9 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=FULL/6-31G*
B
0.37932

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.179
O3 0.000 0.000 -1.179

Atom - Atom Distances (Å)
  C1 O2 O3
C11.17871.1787
O21.17872.3573
O31.17872.3573

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