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

using model chemistry: MP3/TZVP

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 MP3/TZVP
 hartrees
Energy at 0K-188.937919
Energy at 298.15K 
HF Energy-188.387944
Nuclear repulsion energy76.864665
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 MP3/TZVP
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 2430 2273 2170.97      
2 Σ 2075 1941 76.37      
3 Σ 995 931 0.37      
4 Π 575 538 47.79      
4 Π 575 538 47.79      
5 Π 145i 136i 0.42      
5 Π 145i 136i 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 3179.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2973.9 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 MP3/TZVP
B
0.16161

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.019
C2 0.000 0.000 -0.758
C3 0.000 0.000 0.540
O4 0.000 0.000 1.677

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26122.55913.6964
C21.26121.29792.4351
C32.55911.29791.1372
O43.69642.43511.1372

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