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

using model chemistry: MP3=FULL/6-311G*

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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-189.002795
Energy at 298.15K-189.000515
HF Energy-188.372138
Nuclear repulsion energy76.642671
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 MP3=FULL/6-311G*
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 2432 2432 1991.12      
2 Σ 2061 2061 74.31      
3 Σ 986 986 0.28      
4 Π 629 629 43.49      
4 Π 629 629 43.49      
5 Π 126 126 1.86      
5 Π 126 126 1.86      

Unscaled Zero Point Vibrational Energy (zpe) 3494.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3494.6 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 MP3=FULL/6-311G*
B
0.16058

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.027
C2 0.000 0.000 -0.759
C3 0.000 0.000 0.544
O4 0.000 0.000 1.681

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26812.57073.7084
C21.26811.30252.4403
C32.57071.30251.1377
O43.70842.44031.1377

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