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

using model chemistry: MP3/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/cc-pVTZ
 hartrees
Energy at 0K-189.032917
Energy at 298.15K-189.030618
HF Energy-188.393428
Nuclear repulsion energy76.766256
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/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 2417 2284 2041.81      
2 Σ 2058 1944 78.24      
3 Σ 987 932 0.24      
4 Π 612 579 33.12      
4 Π 612 579 33.12      
5 Π 124 117 4.00      
5 Π 124 117 4.00      

Unscaled Zero Point Vibrational Energy (zpe) 3466.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3275.0 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 MP3/cc-pVTZ
B
0.16114

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.022
C2 0.000 0.000 -0.759
C3 0.000 0.000 0.542
O4 0.000 0.000 1.679

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26402.56463.7017
C21.26401.30062.4377
C32.56461.30061.1371
O43.70172.43771.1371

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