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

using model chemistry: MP4=FULL/cc-pVDZ

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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.936067
Energy at 298.15K-188.933843
HF Energy-188.334180
Nuclear repulsion energy74.596393
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 MP4=FULL/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 Σ 2197 2121        
2 Σ 1780 1718        
3 Σ 897 866        
4 Π 564 545        
4 Π 564 545        
5 Π 172 166        
5 Π 172 166        

Unscaled Zero Point Vibrational Energy (zpe) 3173.8 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 3063.0 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 MP4=FULL/cc-pVDZ
B
0.15260

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.082
C2 0.000 0.000 -0.770
C3 0.000 0.000 0.548
O4 0.000 0.000 1.728

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.31132.62993.8094
C21.31131.31862.4980
C32.62991.31861.1795
O43.80942.49801.1795

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