return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-189.058596
Energy at 298.15K-189.061169
HF Energy-188.543762
Nuclear repulsion energy70.430141
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 MP2/6-31G**
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' 3431 3213 0.82      
2 A' 3250 3044 14.39      
3 A' 1504 1408 0.62      
4 A' 1312 1228 43.90      
5 A' 1194 1118 285.33      
6 A' 1104 1034 574.66      
7 A' 559 523 7.63      
8 A" 785 735 27.93      
9 A" 664 622 38.30      

Unscaled Zero Point Vibrational Energy (zpe) 6901.2 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 6463.0 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 MP2/6-31G**
ABC
2.75659 0.41558 0.36114

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.450 0.000
C2 1.071 -0.284 0.000
H3 0.952 -1.356 0.000
H4 1.988 0.277 0.000
O5 -1.171 -0.103 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.29832.04211.99541.2947
C21.29831.07871.07512.2489
H32.04211.07871.93392.4656
H41.99541.07511.93393.1814
O51.29472.24892.46563.1814

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 118.133 O1 C2 H4 114.105
C2 O1 O5 120.288 H3 C2 H4 127.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability