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

using model chemistry: MP3=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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-189.069180
Energy at 298.15K-189.071785
HF Energy-188.555113
Nuclear repulsion energy70.484231
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 MP3=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' 3414 3414 0.22      
2 A' 3256 3256 8.78      
3 A' 1619 1619 48.05      
4 A' 1455 1455 32.27      
5 A' 1285 1285 32.39      
6 A' 858 858 331.24      
7 A' 536 536 7.80      
8 A" 979 979 35.90      
9 A" 723 723 1.69      

Unscaled Zero Point Vibrational Energy (zpe) 7062.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7062.2 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 MP3=FULL/6-31G**
ABC
2.69865 0.42053 0.36384

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.460 0.000
C2 1.062 -0.203 0.000
H3 1.001 -1.280 0.000
H4 1.972 0.370 0.000
O5 -1.168 -0.194 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.25192.00731.97441.3385
C21.25191.07811.07602.2294
H32.00731.07811.91422.4253
H41.97441.07601.91423.1903
O51.33852.22942.42533.1903

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 118.779 O1 C2 H4 115.822
C2 O1 O5 118.741 H3 C2 H4 125.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability