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All results from a given calculation for C3O (Tricarbon monoxide)

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-187.657441
Energy at 298.15K-187.655127
HF Energy-187.269863
Nuclear repulsion energy75.304843
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/3-21G*
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 2239 2152 1320.37      
2 Σ 1879 1806 5.21      
3 Σ 942 906 0.04      
4 Π 687 660 48.56      
4 Π 687 660 48.56      
5 Π 103 99 0.93      
5 Π 103 99 0.93      

Unscaled Zero Point Vibrational Energy (zpe) 3320.2 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3191.1 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 QCISD/3-21G*
B
0.15603

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.054
C2 0.000 0.000 -0.765
C3 0.000 0.000 0.532
O4 0.000 0.000 1.715

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28892.58573.7682
C21.28891.29682.4793
C32.58571.29681.1825
O43.76822.47931.1825

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