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

using model chemistry: CCSD(T)/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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-188.943010
Energy at 298.15K 
HF Energy-188.345169
Nuclear repulsion energy75.024948
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(T)/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 2261 2177        
2 Σ 1892 1821        
3 Σ 926 891        
4 Π 562 541        
4 Π 562 541        
5 Π 81i 78i        
5 Π 81i 78i        

Unscaled Zero Point Vibrational Energy (zpe) 3020.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2906.9 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(T)/aug-cc-pVDZ
B
0.15410

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.071
C2 0.000 0.000 -0.770
C3 0.000 0.000 0.551
O4 0.000 0.000 1.717

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.30052.62213.7880
C21.30051.32172.4876
C32.62211.32171.1659
O43.78802.48761.1659

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