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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-187.878754
Energy at 298.15K-187.881061
HF Energy-187.492836
Nuclear repulsion energy67.091078
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 MP4/3-21G
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' 3293 3193        
2 A' 3126 3031        
3 A' 1464 1420        
4 A' 1198 1162        
5 A' 1022 991        
6 A' 690 669        
7 A' 464 450        
8 A" 726 704        
9 A" 601 583        

Unscaled Zero Point Vibrational Energy (zpe) 6291.6 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 6101.6 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 MP4/3-21G
ABC
2.40775 0.38117 0.32908

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.493 0.000
C2 1.122 -0.261 0.000
H3 1.013 -1.342 0.000
H4 2.055 0.290 0.000
O5 -1.225 -0.166 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.35202.09632.06501.3911
C21.35201.08681.08372.3490
H32.09631.08681.93712.5280
H42.06501.08371.93713.3116
O51.39112.34902.52803.3116

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 118.128 O1 C2 H4 115.510
C2 O1 O5 117.808 H3 C2 H4 126.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability