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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-189.663062
Energy at 298.15K-189.666266
HF Energy-189.172066
Nuclear repulsion energy74.269890
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 MP2/6-31G**
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 3815 3572 34.12      
2 A 3384 3169 6.82      
3 A 3232 3027 11.32      
4 A 1494 1399 6.11      
5 A 1376 1289 59.28      
6 A 1227 1149 28.22      
7 A 1187 1112 14.80      
8 A 919 861 11.53      
9 A 831 778 30.89      
10 A 488 457 1.79      
11 A 299 280 30.87      
12 A 201 188 121.84      

Unscaled Zero Point Vibrational Energy (zpe) 9225.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8639.7 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 MP2/6-31G**
ABC
1.71056 0.37617 0.32065

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 0.275 0.111
O2 0.076 -0.576 -0.074
O3 -1.136 0.241 -0.078
H4 1.043 1.260 -0.320
H5 2.061 -0.279 0.049
H6 -1.450 0.050 0.821

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.37272.28171.07961.07942.6924
O21.37271.46212.08952.01091.8772
O32.28171.46212.41813.24220.9708
H41.07962.08952.41811.88202.9970
H51.07942.01093.24221.88203.6106
H62.69241.87720.97082.99703.6106

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 107.158 O2 C1 H4 116.373
O2 C1 H5 109.605 O2 O3 H6 98.986
H4 C1 H5 121.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability