return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-189.752261
Energy at 298.15K-189.755466
HF Energy-189.222563
Nuclear repulsion energy74.820594
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 MP2/6-311G**
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 3835 3644 41.70      
2 A 3332 3166 4.27      
3 A 3181 3023 10.51      
4 A 1469 1395 5.10      
5 A 1389 1320 53.09      
6 A 1228 1167 35.25      
7 A 1184 1125 14.66      
8 A 901 856 10.92      
9 A 796 756 34.82      
10 A 498 473 1.74      
11 A 302 287 30.22      
12 A 196 187 120.58      

Unscaled Zero Point Vibrational Energy (zpe) 9155.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8699.4 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 MP2/6-311G**
ABC
1.75835 0.38037 0.32489

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.135 0.268 0.108
O2 0.070 -0.567 -0.069
O3 -1.127 0.236 -0.080
H4 1.035 1.267 -0.298
H5 2.059 -0.291 0.029
H6 -1.446 0.061 0.813

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.36492.27001.08311.08282.6836
O21.36491.44102.08492.01071.8629
O32.27001.44102.40503.23100.9649
H41.08312.08492.40501.89282.9739
H51.08282.01073.23101.89283.6090
H62.68361.86290.96492.97393.6090

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 107.970 O2 C1 H4 116.313
O2 C1 H5 109.926 O2 O3 H6 99.586
H4 C1 H5 121.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability