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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-189.126810
Energy at 298.15K-189.121816
HF Energy-188.327041
Nuclear repulsion energy77.272057
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 CBS-Q
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2490 2490 2681.82      
2 Σ 2166 2166 175.46      
3 Σ 1042 1042 0.22      
4 Π 681 681 69.41      
4 Π 681 681 69.41      
5 Π 143 143 1.39      
5 Π 143 143 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 3673.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3673.0 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 CBS-Q
B
0.15601

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.009
C2 0.000 0.000 -0.750
C3 0.000 0.000 0.539
O4 0.000 0.000 1.665

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.25902.54853.6738
C21.25901.28952.4147
C32.54851.28951.1252
O43.67382.41471.1252

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