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: MP4=FULL/6-311G**

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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-189.065434
Energy at 298.15K-189.063186
HF Energy-188.364151
Nuclear repulsion energy75.224974
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 MP4=FULL/6-311G**
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 2214 2129        
2 Σ 1792 1723        
3 Σ 899 864        
4 Π 579 557        
4 Π 579 557        
5 Π 159 152        
5 Π 159 152        

Unscaled Zero Point Vibrational Energy (zpe) 3190.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 3067.1 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 MP4=FULL/6-311G**
B
0.15530

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.063
C2 0.000 0.000 -0.764
C3 0.000 0.000 0.542
O4 0.000 0.000 1.714

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29842.60463.7761
C21.29841.30622.4777
C32.60461.30621.1715
O43.77612.47771.1715

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