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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-188.857722
Energy at 298.15K-188.860113
HF Energy-188.523494
Nuclear repulsion energy66.999766
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/SDD
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' 3326 3210 0.95      
2 A' 3148 3039 0.10      
3 A' 1490 1439 7.41      
4 A' 1314 1268 44.73      
5 A' 1219 1176 25.49      
6 A' 624 602 237.02      
7 A' 436 421 57.43      
8 A" 989 955 59.53      
9 A" 673 650 1.79      

Unscaled Zero Point Vibrational Energy (zpe) 6609.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6380.1 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/SDD
ABC
2.43475 0.37856 0.32762

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.492 0.000
C2 1.120 -0.169 0.000
H3 1.089 -1.261 0.000
H4 2.026 0.436 0.000
O5 -1.230 -0.262 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.30052.06312.02721.4421
C21.30051.09211.08972.3517
H32.06311.09211.93852.5248
H42.02721.08971.93853.3301
O51.44212.35172.52483.3301

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 118.892 O1 C2 H4 115.740
C2 O1 O5 117.981 H3 C2 H4 125.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability