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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-32.562975
Energy at 298.15K-32.561022
HF Energy-32.018679
Nuclear repulsion energy35.492279
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/CEP-121G*
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 2296 2188 1222.16      
2 Σ 1883 1794 6.43      
3 Σ 923 880 0.01      
4 Π 595 567 19.57      
4 Π 595 567 19.57      
5 Π 253 241 9.44      
5 Π 253 241 9.44      

Unscaled Zero Point Vibrational Energy (zpe) 3399.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3239.3 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/CEP-121G*
B
0.15454

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.063
C2 0.000 0.000 -0.772
C3 0.000 0.000 0.543
O4 0.000 0.000 1.720

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29122.60653.7830
C21.29121.31522.4917
C32.60651.31521.1765
O43.78302.49171.1765

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