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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-188.940971
Energy at 298.15K 
HF Energy-188.387426
Nuclear repulsion energy76.703365
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/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 2395 2271 2116.76      
2 Σ 2043 1937 68.75      
3 Σ 984 933 0.75      
4 Π 575 545 47.14      
4 Π 575 545 47.14      
5 Π 138i 131i 0.36      
5 Π 138i 131i 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 3147.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2984.1 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/TZVP
B
0.16101

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.023
C2 0.000 0.000 -0.759
C3 0.000 0.000 0.540
O4 0.000 0.000 1.681

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26372.56253.7037
C21.26371.29882.4400
C32.56251.29881.1412
O43.70372.44001.1412

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