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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-189.678963
Energy at 298.15K-189.682103
HF Energy-189.178629
Nuclear repulsion energy74.093322
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 MP2/6-31+G**
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 3801 3575 49.45      
2 A 3387 3186 2.31      
3 A 3233 3041 9.46      
4 A 1481 1393 5.63      
5 A 1367 1286 54.43      
6 A 1210 1138 25.85      
7 A 1183 1113 24.56      
8 A 927 872 19.33      
9 A 794 747 33.54      
10 A 482 453 1.96      
11 A 268 252 28.33      
12 A 192 181 143.54      

Unscaled Zero Point Vibrational Energy (zpe) 9162.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 8618.2 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 MP2/6-31+G**
ABC
1.72529 0.37382 0.31782

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.146 0.268 0.116
O2 0.077 -0.571 -0.086
O3 -1.132 0.260 -0.065
H4 1.053 1.266 -0.283
H5 2.064 -0.295 0.051
H6 -1.548 -0.092 0.740

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.37342.28501.07961.07932.7877
O21.37341.46742.08992.01121.8842
O32.28501.46742.41583.24650.9724
H41.07962.08992.41581.88973.1076
H51.07932.01123.24651.88973.6826
H62.78771.88420.97243.10763.6826

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 107.049 O2 C1 H4 116.346
O2 C1 H5 109.586 O2 O3 H6 99.099
H4 C1 H5 122.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability