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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-189.224687
Energy at 298.15K-189.222565
HF Energy-189.032626
Nuclear repulsion energy75.757530
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/6-31G*
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 2337 2216 1201.53      
2 Σ 1942 1842 14.42      
3 Σ 961 911 1.60      
4 Π 602 571 26.63      
4 Π 602 571 26.63      
5 Π 191 181 6.77      
5 Π 191 181 6.77      

Unscaled Zero Point Vibrational Energy (zpe) 3411.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 3235.7 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 B2PLYP=FULL/6-31G*
B
0.15753

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.045
C2 0.000 0.000 -0.763
C3 0.000 0.000 0.537
O4 0.000 0.000 1.703

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28182.58193.7478
C21.28181.30012.4660
C32.58191.30011.1659
O43.74782.46601.1659

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