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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-189.173183
Energy at 298.15K-189.175699
HF Energy-188.573163
Nuclear repulsion energy69.598925
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 MP4/6-31G*
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' 3336 3259        
2 A' 3164 3091        
3 A' 1461 1427        
4 A' 1325 1295        
5 A' 1142 1115        
6 A' 1085 1060        
7 A' 551 538        
8 A" 733 716        
9 A" 592 578        

Unscaled Zero Point Vibrational Energy (zpe) 6693.9 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 6539.3 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/aug-cc-pVDZ
ABC
2.63684 0.40873 0.35387

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.461 0.000
C2 1.080 -0.288 0.000
H3 0.953 -1.377 0.000
H4 2.012 0.281 0.000
O5 -1.180 -0.109 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.31422.07052.01961.3110
C21.31421.09611.09192.2672
H32.07051.09611.96692.4819
H42.01961.09191.96693.2158
O51.31102.26722.48193.2158

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 118.134 O1 C2 H4 113.824
C2 O1 O5 119.457 H3 C2 H4 128.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability