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: QCISD(T)=FULL/6-31+G**

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 QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-188.926830
Energy at 298.15K-188.924615
HF Energy-188.328421
Nuclear repulsion energy75.465619
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 QCISD(T)=FULL/6-31+G**
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 2286 2286        
2 Σ 1917 1917        
3 Σ 945 945        
4 Π 614 614        
4 Π 614 614        
5 Π 154 154        
5 Π 154 154        

Unscaled Zero Point Vibrational Energy (zpe) 3341.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3341.5 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 QCISD(T)=FULL/6-31+G**
B
0.15626

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.053
C2 0.000 0.000 -0.766
C3 0.000 0.000 0.541
O4 0.000 0.000 1.709

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28722.59443.7626
C21.28721.30722.4754
C32.59441.30721.1682
O43.76262.47541.1682

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