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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.888247
Energy at 298.15K-188.886101
HF Energy-188.338819
Nuclear repulsion energy75.214552
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=FULL/cc-pVDZ
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 2354 2238 1074.22      
2 Σ 1923 1827 6.90      
3 Σ 943 896 0.04      
4 Π 592 563 20.48      
4 Π 592 563 20.48      
5 Π 182 173 7.10      
5 Π 182 173 7.10      

Unscaled Zero Point Vibrational Energy (zpe) 3384.2 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3216.3 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=FULL/cc-pVDZ
B
0.15498

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.063
C2 0.000 0.000 -0.769
C3 0.000 0.000 0.547
O4 0.000 0.000 1.714

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29412.61073.7773
C21.29411.31662.4832
C32.61071.31661.1666
O43.77732.48321.1666

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