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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-188.996428
Energy at 298.15K-188.999015
HF Energy-188.554485
Nuclear repulsion energy70.268605
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 CID/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' 3404 3144 0.16      
2 A' 3257 3008 2.35      
3 A' 1700 1571 17.95      
4 A' 1497 1383 5.32      
5 A' 1300 1201 16.35      
6 A' 789 729 155.39      
7 A' 520 481 3.26      
8 A" 1082 999 27.95      
9 A" 720 665 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 7134.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6589.9 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 CID/6-31G*
ABC
2.64661 0.41975 0.36229

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.468 0.000
C2 1.059 -0.170 0.000
H3 1.019 -1.251 0.000
H4 1.971 0.410 0.000
O5 -1.168 -0.235 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.23681.99851.97151.3635
C21.23681.08171.08022.2285
H31.99851.08171.91422.4117
H41.97151.08021.91423.2044
O51.36352.22852.41173.2044

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 118.928 O1 C2 H4 116.459
C2 O1 O5 117.889 H3 C2 H4 124.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability