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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-189.923409
Energy at 298.15K-189.926554
HF Energy-189.245234
Nuclear repulsion energy74.486921
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 MP4/cc-pVTZ
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 3760 3644        
2 A 3294 3192        
3 A 3147 3050        
4 A 1446 1402        
5 A 1374 1331        
6 A 1206 1169        
7 A 1156 1120        
8 A 870 843        
9 A 718 696        
10 A 484 469        
11 A 300 290        
12 A 192 186        

Unscaled Zero Point Vibrational Energy (zpe) 8972.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8696.3 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 MP4/cc-pVTZ
ABC
1.71976 0.37821 0.32251

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.133 0.276 0.094
O2 0.076 -0.577 -0.061
O3 -1.138 0.225 -0.084
H4 1.023 1.268 -0.320
H5 2.067 -0.266 0.067
H6 -1.391 0.159 0.848

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.36702.27861.08091.08082.6367
O21.36701.45602.09052.01931.8771
O32.27861.45602.41153.24660.9681
H41.08092.09052.41151.89602.9023
H51.08082.01933.24661.89603.5712
H62.63671.87710.96812.90233.5712

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 107.598 O2 C1 H4 116.810
O2 C1 H5 110.624 O2 O3 H6 99.521
H4 C1 H5 122.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability