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All results from a given calculation for C3O (Tricarbon monoxide)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-187.662763
Energy at 298.15K-187.660450
HF Energy-187.268617
Nuclear repulsion energy75.058951
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=FULL/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2313 2193 878.76      
2 Σ 1867 1770 5.24      
3 Σ 925 877 0.31      
4 Π 673 638 27.70      
4 Π 673 638 27.70      
5 Π 108 103 2.74      
5 Π 108 103 2.74      

Unscaled Zero Point Vibrational Energy (zpe) 3334.0 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3160.7 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 MP2=FULL/3-21G*
B
0.15505

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.059
C2 0.000 0.000 -0.769
C3 0.000 0.000 0.533
O4 0.000 0.000 1.721

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28982.59133.7795
C21.28981.30152.4897
C32.59131.30151.1882
O43.77952.48971.1882

picture of Tricarbon monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C3 O4 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability