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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-189.752373
Energy at 298.15K-189.755558
HF Energy-189.218637
Nuclear repulsion energy74.827118
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
4/u)
Dep P Dep U
1 A 3836 3836        
2 A 3335 3335        
3 A 3183 3183        
4 A 1468 1468        
5 A 1390 1390        
6 A 1227 1227        
7 A 1178 1178        
8 A 881 881        
9 A 760 760        
10 A 498 498        
11 A 307 307        
12 A 190 190        

Unscaled Zero Point Vibrational Energy (zpe) 9125.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9125.9 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 ROMP2/6-311G**
ABC
1.75876 0.38057 0.32482

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 1.135 0.267 0.105
O2 0.070 -0.567 -0.066
O3 -1.127 0.236 -0.082
H4 1.029 1.272 -0.283
H5 2.061 -0.288 0.022
H6 -1.446 0.065 0.812

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.36412.26991.08281.08252.6843
O21.36411.44132.08602.01211.8629
O32.26991.44132.40023.23180.9649
H41.08282.08602.40021.89552.9638
H51.08252.01213.23181.89553.6125
H62.68431.86290.96492.96383.6125

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 107.988 O2 C1 H4 116.491
O2 C1 H5 110.119 O2 O3 H6 99.565
H4 C1 H5 122.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability