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: CCSD/6-31G*

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 CCSD/6-31G*
 hartrees
Energy at 0K-188.862311
Energy at 298.15K-188.860043
HF Energy-188.323212
Nuclear repulsion energy75.911905
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 CCSD/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 2361 2230 1760.51      
2 Σ 2006 1894 30.77      
3 Σ 979 924 0.02      
4 Π 600 567 42.28      
4 Π 600 567 42.28      
5 Π 143 135 2.57      
5 Π 143 135 2.57      

Unscaled Zero Point Vibrational Energy (zpe) 3415.8 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3225.5 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 CCSD/6-31G*
B
0.15797

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.042
C2 0.000 0.000 -0.764
C3 0.000 0.000 0.540
O4 0.000 0.000 1.699

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27772.58193.7409
C21.27771.30422.4632
C32.58191.30421.1590
O43.74092.46321.1590

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