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

using model chemistry: MP3=FULL/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 MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-189.111133
Energy at 298.15K-189.108915
HF Energy-188.395946
Nuclear repulsion energy77.128487
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=FULL/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 2436 2436 2151.90      
2 Σ 2080 2080 65.40      
3 Σ 995 995 0.32      
4 Π 637 637 27.96      
4 Π 637 637 27.96      
5 Π 139 139 5.78      
5 Π 139 139 5.78      

Unscaled Zero Point Vibrational Energy (zpe) 3531.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3531.7 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=FULL/aug-cc-pVTZ
B
0.16269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.012
C2 0.000 0.000 -0.755
C3 0.000 0.000 0.539
O4 0.000 0.000 1.672

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.25712.55133.6839
C21.25711.29412.4268
C32.55131.29411.1327
O43.68392.42681.1327

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