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

using model chemistry: CCD/6-31G**

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 CCD/6-31G**
 hartrees
Energy at 0K-188.853250
Energy at 298.15K-188.850989
HF Energy-188.323937
Nuclear repulsion energy76.082948
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 CCD/6-31G**
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 2395 2246 1885.05      
2 Σ 2036 1909 35.14      
3 Σ 988 927 0.22      
4 Π 602 565 42.97      
4 Π 602 565 42.97      
5 Π 142 133 2.49      
5 Π 142 133 2.49      

Unscaled Zero Point Vibrational Energy (zpe) 3454.1 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3238.6 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 CCD/6-31G**
B
0.15862

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.037
C2 0.000 0.000 -0.763
C3 0.000 0.000 0.540
O4 0.000 0.000 1.695

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27372.57743.7326
C21.27371.30372.4589
C32.57741.30371.1552
O43.73262.45891.1552

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