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

using model chemistry: MP2/6-31G(2df,p)

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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-188.970309
Energy at 298.15K-188.968111
HF Energy-188.342517
Nuclear repulsion energy75.986021
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2379 2247 1070.45      
2 Σ 1938 1831 10.13      
3 Σ 951 898 0.01      
4 Π 595 562 19.51      
4 Π 595 562 19.51      
5 Π 166 156 8.48      
5 Π 166 156 8.48      

Unscaled Zero Point Vibrational Energy (zpe) 3394.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3205.9 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 MP2/6-31G(2df,p)
B
0.15835

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.040
C2 0.000 0.000 -0.761
C3 0.000 0.000 0.538
O4 0.000 0.000 1.697

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27862.57823.7374
C21.27861.29962.4588
C32.57821.29961.1592
O43.73742.45881.1592

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