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

using model chemistry: MP2/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 MP2/TZVP
 hartrees
Energy at 0K-188.951322
Energy at 298.15K 
HF Energy-188.384345
Nuclear repulsion energy76.083184
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 MP2/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 2361 2238 1262.46      
2 Σ 1943 1842 8.79      
3 Σ 952 903 0.01      
4 Π 547 519 28.36      
4 Π 547 519 28.36      
5 Π 64i 60i 3.71      
5 Π 64i 60i 3.71      

Unscaled Zero Point Vibrational Energy (zpe) 3111.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2949.5 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 MP2/TZVP
B
0.15878

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.036
C2 0.000 0.000 -0.762
C3 0.000 0.000 0.537
O4 0.000 0.000 1.696

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27392.57313.7318
C21.27391.29922.4579
C32.57311.29921.1587
O43.73182.45791.1587

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