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

using model chemistry: ROMP2/6-31+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 ROMP2/6-31+G**
 hartrees
Energy at 0K-189.679063
Energy at 298.15K-189.682172
HF Energy-189.174721
Nuclear repulsion energy74.079479
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 ROMP2/6-31+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 3800 3800        
2 A 3391 3391        
3 A 3235 3235        
4 A 1479 1479        
5 A 1368 1368        
6 A 1209 1209        
7 A 1164 1164        
8 A 851 851        
9 A 764 764        
10 A 482 482        
11 A 277 277        
12 A 186 186        

Unscaled Zero Point Vibrational Energy (zpe) 9103.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9103.0 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 ROMP2/6-31+G**
ABC
1.72478 0.37401 0.31741

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.147 0.267 0.114
O2 0.078 -0.573 -0.078
O3 -1.132 0.260 -0.070
H4 1.037 1.276 -0.252
H5 2.068 -0.287 0.017
H6 -1.554 -0.091 0.733

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.37302.28591.07911.07912.7936
O21.37301.46882.09062.01251.8845
O32.28591.46882.40203.24700.9724
H41.07912.09062.40201.89153.0907
H51.07912.01253.24701.89153.6968
H62.79361.88450.97243.09073.6968

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 107.053 O2 C1 H4 116.471
O2 C1 H5 109.735 O2 O3 H6 99.030
H4 C1 H5 122.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability