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

using model chemistry: ROMP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-189.681492
Energy at 298.15K-189.684666
HF Energy-189.179980
Nuclear repulsion energy74.411874
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/cc-pVDZ
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 3774 3774        
2 A 3338 3338        
3 A 3183 3183        
4 A 1449 1449        
5 A 1378 1378        
6 A 1218 1218        
7 A 1162 1162        
8 A 861 861        
9 A 759 759        
10 A 492 492        
11 A 310 310        
12 A 191 191        

Unscaled Zero Point Vibrational Energy (zpe) 9057.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9057.2 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 ROMP2/cc-pVDZ
ABC
1.72354 0.37801 0.32215

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.136 0.271 0.107
O2 0.073 -0.573 -0.068
O3 -1.132 0.237 -0.082
H4 1.032 1.283 -0.293
H5 2.073 -0.286 0.027
H6 -1.442 0.064 0.824

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.36822.27611.09371.09302.6838
O21.36821.45232.10162.02261.8702
O32.27611.45232.41323.24940.9734
H41.09372.10162.41321.91022.9761
H51.09302.02263.24941.91023.6213
H62.68381.87020.97342.97613.6213

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 107.567 O2 C1 H4 116.781
O2 C1 H5 110.022 O2 O3 H6 98.970
H4 C1 H5 121.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability