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

using model chemistry: B2PLYP=FULL/6-311G**

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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-189.301636
Energy at 298.15K-189.299433
HF Energy-189.083763
Nuclear repulsion energy76.167741
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 B2PLYP=FULL/6-311G**
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 2329 2329 1305.54      
2 Σ 1937 1937 21.02      
3 Σ 953 953 1.29      
4 Π 607 607 28.53      
4 Π 607 607 28.53      
5 Π 158 158 4.77      
5 Π 158 158 4.77      

Unscaled Zero Point Vibrational Energy (zpe) 3374.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3374.2 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 B2PLYP=FULL/6-311G**
B
0.15906

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

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 -0.759
C3 0.000 0.000 0.538
O4 0.000 0.000 1.693

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27672.57403.7290
C21.27671.29722.4523
C32.57401.29721.1551
O43.72902.45231.1551

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