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

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-188.925665
Energy at 298.15K-188.923454
HF Energy-188.316807
Nuclear repulsion energy74.940504
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 MP4=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 2226 2141        
2 Σ 1799 1730        
3 Σ 911 876        
4 Π 570 548        
4 Π 570 548        
5 Π 178 171        
5 Π 178 171        

Unscaled Zero Point Vibrational Energy (zpe) 3216.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3093.0 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 MP4=FULL/6-31G*
B
0.15440

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.067
C2 0.000 0.000 -0.767
C3 0.000 0.000 0.538
O4 0.000 0.000 1.722

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29982.60463.7881
C21.29981.30482.4883
C32.60461.30481.1835
O43.78812.48831.1835

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