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

using model chemistry: CCSD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-189.049860
Energy at 298.15K-189.047408
HF Energy-188.394247
Nuclear repulsion energy76.492221
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/aug-cc-pVTZ
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 2343 2239 1995.57      
2 Σ 1998 1910 65.70      
3 Σ 966 923 0.20      
4 Π 601 574 28.96      
4 Π 601 574 28.96      
5 Π 85 82 4.07      
5 Π 85 82 4.07      

Unscaled Zero Point Vibrational Energy (zpe) 3339.0 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3191.4 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/aug-cc-pVTZ
B
0.16013

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.029
C2 0.000 0.000 -0.760
C3 0.000 0.000 0.541
O4 0.000 0.000 1.686

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26862.57003.7142
C21.26861.30152.4456
C32.57001.30151.1442
O43.71422.44561.1442

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