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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-189.147101
Energy at 298.15K-189.149697
HF Energy-188.603036
Nuclear repulsion energy70.704734
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 CCD/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' 3325 3176 0.31      
2 A' 3169 3027 6.66      
3 A' 1585 1514 51.89      
4 A' 1437 1372 27.68      
5 A' 1265 1209 28.86      
6 A' 814 778 330.74      
7 A' 540 516 11.49      
8 A" 974 930 34.62      
9 A" 713 681 1.48      

Unscaled Zero Point Vibrational Energy (zpe) 6911.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6600.7 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 CCD/6-311G**
ABC
2.72457 0.42303 0.36617

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.456 0.000
C2 1.058 -0.206 0.000
H3 0.995 -1.291 0.000
H4 1.974 0.371 0.000
O5 -1.164 -0.186 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.24792.01021.97591.3297
C21.24791.08621.08342.2221
H32.01021.08621.92922.4255
H41.97591.08341.92923.1876
O51.32972.22212.42553.1876

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 118.748 O1 C2 H4 115.707
C2 O1 O5 119.068 H3 C2 H4 125.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability