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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-189.252734
Energy at 298.15K-189.250463
HF Energy-188.404106
Nuclear repulsion energy76.342957
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)=FULL/cc-pVQZ
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 2302 2302        
2 Σ 1935 1935        
3 Σ 952 952        
4 Π 597 597        
4 Π 597 597        
5 Π 140 140        
5 Π 140 140        

Unscaled Zero Point Vibrational Energy (zpe) 3331.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3331.8 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)=FULL/cc-pVQZ
B
0.15965

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.033
C2 0.000 0.000 -0.759
C3 0.000 0.000 0.539
O4 0.000 0.000 1.689

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27402.57183.7215
C21.27401.29782.4474
C32.57181.29781.1497
O43.72152.44741.1497

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