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

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-188.944876
Energy at 298.15K 
HF Energy-188.344749
Nuclear repulsion energy74.968180
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 QCISD(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 2246 2196        
2 Σ 1878 1836        
3 Σ 923 902        
4 Π 559 546        
4 Π 559 546        
5 Π 86i 84i        
5 Π 86i 84i        

Unscaled Zero Point Vibrational Energy (zpe) 2995.8 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 2929.3 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 QCISD(T)/aug-cc-pVDZ
B
0.15390

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.072
C2 0.000 0.000 -0.770
C3 0.000 0.000 0.551
O4 0.000 0.000 1.719

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.30202.62343.7908
C21.30201.32152.4889
C32.62341.32151.1674
O43.79082.48891.1674

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