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: B2PLYP=FULL/aug-cc-pVDZ

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 B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-189.256814
Energy at 298.15K-189.254394
HF Energy-189.059905
Nuclear repulsion energy75.594116
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 B2PLYP=FULL/aug-cc-pVDZ
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 2304 2216 1418.24      
2 Σ 1920 1847 16.61      
3 Σ 946 910 1.93      
4 Π 570 548 20.61      
4 Π 570 548 20.61      
5 Π 106 102 6.09      
5 Π 106 102 6.09      

Unscaled Zero Point Vibrational Energy (zpe) 3261.2 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 3136.6 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 B2PLYP=FULL/aug-cc-pVDZ
B
0.15662

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.052
C2 0.000 0.000 -0.765
C3 0.000 0.000 0.543
O4 0.000 0.000 1.706

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28752.59563.7579
C21.28751.30812.4704
C32.59561.30811.1623
O43.75792.47041.1623

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