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All results from a given calculation for HCCO (ketenyl radical)

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-151.815948
Energy at 298.15K 
HF Energy-151.151527
Nuclear repulsion energy52.589524
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 CCSD(T)=FULL/aug-cc-pVQZ
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 3484 3338        
2 Σ 2110 2021        
3 Σ 1302 1248        
4 Π 564 540        
4 Π 523 501        
5 Π 433 415        
5 Π 352i 337i        

Unscaled Zero Point Vibrational Energy (zpe) 4032.2 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 3862.9 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 CCSD(T)=FULL/aug-cc-pVQZ
B
0.36052

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.020
C2 0.000 0.000 -1.240
O3 0.000 0.000 1.202
H4 0.000 0.000 -2.299

Atom - Atom Distances (Å)
  C1 C2 O3 H4
C11.25981.18192.3190
C21.25982.44181.0592
O31.18192.44183.5010
H42.31901.05923.5010

picture of ketenyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 180.000 C2 C1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability