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All results from a given calculation for H2COO (Dioxymethyl radical)

using model chemistry: CCSD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/cc-pVTZ
 hartrees
Energy at 0K-189.280008
Energy at 298.15K-189.282604
HF Energy-188.629632
Nuclear repulsion energy70.249755
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3315 3120 0.48      
2 A' 3164 2978 4.16      
3 A' 1578 1485 38.24      
4 A' 1419 1336 20.13      
5 A' 1257 1184 16.76      
6 A' 890 838 131.73      
7 A' 529 498 0.13      
8 A" 984 926 29.90      
9 A" 678 638 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 6907.2 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6501.0 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/cc-pVTZ
ABC
2.63356 0.42022 0.36239

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.468 0.000
C2 1.061 -0.194 0.000
H3 1.002 -1.274 0.000
H4 1.973 0.383 0.000
O5 -1.168 -0.211 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.25092.00941.97501.3509
C21.25091.08131.07922.2295
H32.00941.08131.92052.4164
H41.97501.07921.92053.1969
O51.35092.22952.41643.1969

picture of Dioxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 118.807 O1 C2 H4 115.713
C2 O1 O5 117.889 H3 C2 H4 125.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability