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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-189.043180
Energy at 298.15K-189.045775
HF Energy-188.551348
Nuclear repulsion energy70.354880
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 MP3/6-31G*
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' 3371 3164 0.24      
2 A' 3218 3020 8.37      
3 A' 1609 1510 50.60      
4 A' 1448 1359 25.44      
5 A' 1283 1204 31.29      
6 A' 855 803 319.71      
7 A' 537 504 7.12      
8 A" 970 910 40.48      
9 A" 719 674 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 7004.2 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6574.2 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 MP3/6-31G*
ABC
2.68119 0.41953 0.36277

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.461 0.000
C2 1.062 -0.203 0.000
H3 1.000 -1.285 0.000
H4 1.978 0.374 0.000
O5 -1.169 -0.196 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.25292.01261.98031.3410
C21.25291.08451.08242.2316
H32.01261.08451.92642.4274
H41.98031.08241.92643.1986
O51.34102.23162.42743.1986

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 118.696 O1 C2 H4 115.799
C2 O1 O5 118.665 H3 C2 H4 125.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability