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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-188.890931
Energy at 298.15K-188.888839
HF Energy-188.328659
Nuclear repulsion energy75.557739
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/6-31+G**
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 2355 2212 1286.26      
2 Σ 1936 1818 4.34      
3 Σ 952 894 0.02      
4 Π 626 588 22.22      
4 Π 626 588 22.22      
5 Π 189 177 7.17      
5 Π 189 177 7.17      

Unscaled Zero Point Vibrational Energy (zpe) 3436.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3227.3 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/6-31+G**
B
0.15672

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.048
C2 0.000 0.000 -0.767
C3 0.000 0.000 0.538
O4 0.000 0.000 1.708

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28122.58643.7567
C21.28121.30522.4754
C32.58641.30521.1703
O43.75672.47541.1703

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