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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-189.085520
Energy at 298.15K-189.088028
HF Energy-188.546629
Nuclear repulsion energy69.071921
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 QCISD(T)/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' 3328 3192        
2 A' 3173 3043        
3 A' 1501 1440        
4 A' 1331 1277        
5 A' 1238 1188        
6 A' 905 868        
7 A' 532 510        
8 A" 817 784        
9 A" 629 603        

Unscaled Zero Point Vibrational Energy (zpe) 6726.3 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 6452.6 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 QCISD(T)/6-31G*
ABC
2.54347 0.40587 0.35002

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.476 0.000
C2 1.083 -0.218 0.000
H3 1.010 -1.303 0.000
H4 2.000 0.361 0.000
O5 -1.188 -0.195 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.28652.04602.00381.3648
C21.28651.08711.08502.2714
H32.04601.08711.93612.4621
H42.00381.08501.93613.2369
O51.36482.27142.46213.2369

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 118.841 O1 C2 H4 115.066
C2 O1 O5 117.868 H3 C2 H4 126.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability