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

using model chemistry: QCISD(T)/6-31G**

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(T)/6-31G**
 hartrees
Energy at 0K-188.122902
Energy at 298.15K-188.122937
HF Energy-187.628631
Nuclear repulsion energy57.501909
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(T)/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 1336 1253        
2 Σu 2399 2249        
3 Πu 636 596        
3 Πu 636 596        

Unscaled Zero Point Vibrational Energy (zpe) 2503.5 cm-1
Scaled (by 0.9373) Zero Point Vibrational Energy (zpe) 2346.5 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(T)/6-31G**
B
0.37994

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.178
O3 0.000 0.000 -1.178

Atom - Atom Distances (Å)
  C1 O2 O3
C11.17771.1777
O21.17772.3554
O31.17772.3554

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