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

using model chemistry: QCISD/LANL2DZ

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 QCISD/LANL2DZ
 hartrees
Energy at 0K-187.885321
Energy at 298.15K-187.885313
HF Energy-187.546721
Nuclear repulsion energy56.180591
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 QCISD/LANL2DZ
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 1212 1156 0.00      
2 Σu 2153 2053 625.37      
3 Πu 608 580 31.61      
3 Πu 608 580 31.61      

Unscaled Zero Point Vibrational Energy (zpe) 2290.7 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2184.7 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 QCISD/LANL2DZ
B
0.36252

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/LANL2DZ

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 1.206
O3 0.000 0.000 -1.206

Atom - Atom Distances (Å)
  C1 O2 O3
C11.20571.2057
O21.20572.4113
O31.20572.4113

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