return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: G3

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 G3
 hartrees
Energy at 0K-189.297729
Energy at 298.15K-189.292753
HF Energy-188.326159
Nuclear repulsion energy77.231381
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 HF/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 2485 2341 2640.58      
2 Σ 2164 2039 184.78      
3 Σ 1044 984 0.43      
4 Π 683 644 76.30      
4 Π 683 644 76.30      
5 Π 160 150 1.02      
5 Π 160 150 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 3689.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3476.3 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/6-31G*
B
0.15679

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.049
C2 0.000 0.000 -0.766
C3 0.000 0.000 0.537
O4 0.000 0.000 1.708

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28262.58573.7565
C21.28261.30312.4739
C32.58571.30311.1708
O43.75652.47391.1708

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