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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-189.092891
Energy at 298.15K-189.095389
HF Energy-188.537317
Nuclear repulsion energy69.754270
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=FULL/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' 3337 3209        
2 A' 3165 3043        
3 A' 1462 1406        
4 A' 1326 1275        
5 A' 1144 1100        
6 A' 1090 1048        
7 A' 552 531        
8 A" 736 708        
9 A" 596 573        

Unscaled Zero Point Vibrational Energy (zpe) 6703.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6446.2 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=FULL/6-31G*
ABC
2.67920 0.40870 0.35461

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.458 0.000
C2 1.080 -0.290 0.000
H3 0.955 -1.371 0.000
H4 2.008 0.268 0.000
O5 -1.180 -0.102 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.31372.06352.01751.3065
C21.31371.08791.08372.2676
H32.06351.08791.94842.4836
H42.01751.08371.94843.2100
O51.30652.26762.48363.2100

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 118.150 O1 C2 H4 114.262
C2 O1 O5 119.863 H3 C2 H4 127.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability