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: MP3/6-31G*

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 MP3/6-31G*
 hartrees
Energy at 0K-188.850135
Energy at 298.15K-188.847863
HF Energy-188.324486
Nuclear repulsion energy76.235463
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 MP3/6-31G*
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 2427 2278 1941.63      
2 Σ 2068 1941 36.28      
3 Σ 1000 938 0.02      
4 Π 601 564 43.34      
4 Π 601 564 43.34      
5 Π 140 132 2.79      
5 Π 140 132 2.79      

Unscaled Zero Point Vibrational Energy (zpe) 3488.2 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3274.0 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 MP3/6-31G*
B
0.15920

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.034
C2 0.000 0.000 -0.762
C3 0.000 0.000 0.540
O4 0.000 0.000 1.692

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27152.57403.7256
C21.27151.30252.4541
C32.57401.30251.1516
O43.72562.45411.1516

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