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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-188.917939
Energy at 298.15K 
HF Energy-188.348392
Nuclear repulsion energy75.593822
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 CCSD=FULL/aug-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 2321 2321 1983.46      
2 Σ 1972 1972 49.31      
3 Σ 956 956 0.05      
4 Π 592 592 29.80      
4 Π 592 592 29.80      
5 Π 81i 81i 2.80      
5 Π 81i 81i 2.80      

Unscaled Zero Point Vibrational Energy (zpe) 3135.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3135.2 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 CCSD=FULL/aug-cc-pVDZ
B
0.15628

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.055
C2 0.000 0.000 -0.768
C3 0.000 0.000 0.550
O4 0.000 0.000 1.705

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28772.60543.7599
C21.28771.31772.4723
C32.60541.31771.1545
O43.75992.47231.1545

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