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: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-189.273430
Energy at 298.15K 
HF Energy-189.051489
Nuclear repulsion energy76.233229
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 B2PLYP=FULLultrafine/6-31G(2df,p)
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 2346 2346 1219.23      
2 Σ 1946 1946 22.00      
3 Σ 959 959 1.37      
4 Π 610 610 23.10      
4 Π 610 610 23.10      
5 Π 159 159 7.04      
5 Π 159 159 7.04      

Unscaled Zero Point Vibrational Energy (zpe) 3393.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3393.7 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 B2PLYP=FULLultrafine/6-31G(2df,p)
B
0.15940

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.033
C2 0.000 0.000 -0.758
C3 0.000 0.000 0.536
O4 0.000 0.000 1.692

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27502.56963.7253
C21.27501.29462.4503
C32.56961.29461.1557
O43.72532.45031.1557

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