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All results from a given calculation for CH2OOH (CH2OOH radical)

using model chemistry: ROMP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at ROMP2/6-311G*
 hartrees
Energy at 0K-189.722693
Energy at 298.15K-189.725865
HF Energy-189.207925
Nuclear repulsion energy74.812484
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 ROMP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3787 3787        
2 A 3335 3335        
3 A 3183 3183        
4 A 1476 1476        
5 A 1434 1434        
6 A 1232 1232        
7 A 1187 1187        
8 A 885 885        
9 A 777 777        
10 A 499 499        
11 A 307 307        
12 A 180 180        

Unscaled Zero Point Vibrational Energy (zpe) 9141.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9141.3 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 ROMP2/6-311G*
ABC
1.77041 0.38006 0.32418

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 0.264 0.112
O2 0.070 -0.565 -0.069
O3 -1.122 0.243 -0.079
H4 1.034 1.272 -0.268
H5 2.059 -0.295 0.006
H6 -1.504 0.008 0.776

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.36462.26891.08251.08232.7364
O21.36461.44002.08412.00911.8757
O32.26891.44002.39653.22780.9654
H41.08252.08412.39651.89293.0211
H51.08232.00913.22781.89293.6577
H62.73641.87570.96543.02113.6577

picture of CH2OOH radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 O3 107.968 O2 C1 H4 116.321
O2 C1 H5 109.855 O2 O3 H6 100.622
H4 C1 H5 121.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability