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

using model chemistry: CCSD(T)/6-311G**

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(T)/6-311G**
 hartrees
Energy at 0K-189.188746
Energy at 298.15K-189.191274
HF Energy-188.596544
Nuclear repulsion energy69.772932
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)/6-311G**
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' 3318 3201        
2 A' 3155 3043        
3 A' 1481 1429        
4 A' 1276 1231        
5 A' 1240 1196        
6 A' 987 952        
7 A' 547 527        
8 A" 769 742        
9 A" 622 600        

Unscaled Zero Point Vibrational Energy (zpe) 6697.1 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 6460.7 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)/6-311G**
ABC
2.60172 0.41395 0.35713

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.468 0.000
C2 1.072 -0.245 0.000
H3 0.980 -1.327 0.000
H4 1.994 0.325 0.000
O5 -1.176 -0.160 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.28782.04521.99941.3333
C21.28781.08641.08342.2500
H32.04521.08641.93842.4513
H41.99941.08341.93843.2070
O51.33332.25002.45133.2070

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 118.714 O1 C2 H4 114.687
C2 O1 O5 118.272 H3 C2 H4 126.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability