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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-114.749118
Energy at 298.15K-114.751733
HF Energy-114.432685
Nuclear repulsion energy35.338315
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 3878 3878        
2 A 3330 3330        
3 A 3172 3172        
4 A 1535 1535        
5 A 1408 1408        
6 A 1236 1236        
7 A 1101 1101        
8 A 705 705        
9 A 481 481        

Unscaled Zero Point Vibrational Energy (zpe) 8422.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8422.1 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
6.40964 0.99980 0.87662

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 -0.684 0.029 -0.076
O2 0.669 -0.124 0.028
H3 -1.220 -0.889 0.112
H4 -1.120 0.981 0.207
H5 1.091 0.730 -0.085

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36511.07971.08511.9078
O21.36512.03972.11020.9591
H31.07972.03971.87512.8283
H41.08512.11021.87512.2438
H51.90780.95912.82832.2438

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 109.083 O2 C1 H3 112.565
O2 C1 H4 118.461 H3 C1 H4 120.042
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 -0.236      
2 O -0.595      
3 H 0.217      
4 H 0.192      
5 H 0.422      


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> 20.440
(<r2>)1/2 4.521