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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-188.169700
Energy at 298.15K-188.169761
HF Energy-187.657814
Nuclear repulsion energy57.391399
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/aug-cc-pVDZ
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 1305 1252 0.00 33.38 0.14 0.24
2 Σu 2379 2282 567.59 0.00 0.00 0.00
3 Πu 656 629 21.46 0.00 0.00 0.00
3 Πu 656 629 21.46 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2497.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2395.4 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 MP2/aug-cc-pVDZ
B
0.37832

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

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 1.180
O3 0.000 0.000 -1.180

Atom - Atom Distances (Å)
  C1 O2 O3
C11.18021.1802
O21.18022.3604
O31.18022.3604

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