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All results from a given calculation for CH2OH (Hydroxymethyl radical)

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-114.779302
Energy at 298.15K-114.781892
HF Energy-114.444027
Nuclear repulsion energy35.342604
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 ROMP2/6-311G**
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 3926 3926        
2 A 3328 3328        
3 A 3176 3176        
4 A 1528 1528        
5 A 1397 1397        
6 A 1235 1235        
7 A 1087 1087        
8 A 683 683        
9 A 459 459        

Unscaled Zero Point Vibrational Energy (zpe) 8408.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8408.9 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 ROMP2/6-311G**
ABC
6.38328 1.00128 0.87652

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.682 0.027 -0.074
O2 0.671 -0.125 0.027
H3 -1.224 -0.889 0.110
H4 -1.120 0.981 0.201
H5 1.067 0.742 -0.082

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36581.08011.08491.8899
O21.36582.04512.11200.9587
H31.08012.04511.87562.8187
H41.08492.11201.87562.2180
H51.88990.95872.81872.2180

picture of Hydroxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 107.492 O2 C1 H3 112.949
O2 C1 H4 118.591 H3 C1 H4 120.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.040      
2 O -0.404      
3 H 0.105      
4 H 0.085      
5 H 0.254      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 20.398
(<r2>)1/2 4.516