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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-189.673877
Energy at 298.15K-189.676960
HF Energy-189.160463
Nuclear repulsion energy73.752582
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 CCSD(T)/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 3667 3528        
2 A 3289 3164        
3 A 3152 3032        
4 A 1465 1410        
5 A 1375 1323        
6 A 1208 1162        
7 A 1152 1108        
8 A 826 795        
9 A 781 752        
10 A 480 461        
11 A 281 270        
12 A 177 170        

Unscaled Zero Point Vibrational Energy (zpe) 8925.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8587.2 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 CCSD(T)/6-31G*
ABC
1.68663 0.37075 0.31654

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.141 0.279 0.110
O2 0.081 -0.579 -0.080
O3 -1.147 0.239 -0.076
H4 1.057 1.263 -0.345
H5 2.075 -0.278 0.090
H6 -1.451 0.063 0.839

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.37682.29621.08771.08792.7009
O21.37681.47612.10142.02411.8979
O32.29621.47612.44483.26810.9795
H41.08772.10142.44481.89823.0214
H51.08792.02413.26811.89823.6206
H62.70091.89790.97953.02143.6206

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 107.138 O2 C1 H4 116.511
O2 C1 H5 109.859 O2 O3 H6 99.224
H4 C1 H5 121.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability