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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-189.144723
Energy at 298.15K-189.147291
HF Energy-188.589720
Nuclear repulsion energy70.930074
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 MP2/6-311G**
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' 3379 3211 1.40      
2 A' 3193 3034 15.72      
3 A' 1483 1409 0.66      
4 A' 1322 1256 87.53      
5 A' 1163 1105 125.38      
6 A' 1115 1060 770.88      
7 A' 574 546 8.61      
8 A" 760 723 21.50      
9 A" 638 606 53.18      

Unscaled Zero Point Vibrational Energy (zpe) 6813.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6474.6 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 MP2/6-311G**
ABC
2.82058 0.42003 0.36559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.442 0.000
C2 1.064 -0.302 0.000
H3 0.932 -1.376 0.000
H4 1.985 0.259 0.000
O5 -1.162 -0.077 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.29802.04371.99311.2729
C21.29801.08301.07812.2372
H32.04371.08301.94482.4647
H41.99311.07811.94483.1647
O51.27292.23722.46473.1647

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 117.981 O1 C2 H4 113.716
C2 O1 O5 120.965 H3 C2 H4 128.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability