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

using model chemistry: QCISD(TQ)/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(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-188.939720
Energy at 298.15K 
HF Energy-188.346326
Nuclear repulsion energy75.190709
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(TQ)/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 2305 2305        
2 Σ 1934 1934        
3 Σ 936 936        
4 Π 567 567        
4 Π 567 567        
5 Π 90i 90i        
5 Π 90i 90i        

Unscaled Zero Point Vibrational Energy (zpe) 3064.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3064.6 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(TQ)/aug-cc-pVDZ
B
0.15469

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.066
C2 0.000 0.000 -0.770
C3 0.000 0.000 0.552
O4 0.000 0.000 1.714

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29602.61833.7798
C21.29601.32232.4838
C32.61831.32231.1615
O43.77982.48381.1615

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