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All results from a given calculation for CH2OH (Hydroxymethyl 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-114.736288
Energy at 298.15K-114.738871
HF Energy-114.420652
Nuclear repulsion energy35.195178
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 3900 3900        
2 A 3394 3394        
3 A 3235 3235        
4 A 1537 1537        
5 A 1371 1371        
6 A 1213 1213        
7 A 1073 1073        
8 A 704 704        
9 A 452 452        

Unscaled Zero Point Vibrational Energy (zpe) 8438.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8438.8 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
6.41664 0.98888 0.86799

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 -0.689 0.029 -0.075
O2 0.672 -0.125 0.028
H3 -1.224 -0.886 0.107
H4 -1.118 0.981 0.205
H5 1.100 0.731 -0.089

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37401.07601.08061.9223
O21.37402.04522.11140.9647
H31.07602.04521.87302.8389
H41.08062.11141.87302.2510
H51.92230.96472.83892.2510

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 109.317 O2 C1 H3 112.622
O2 C1 H4 118.189 H3 C1 H4 120.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.065      
2 O -0.548      
3 H 0.135      
4 H 0.114      
5 H 0.364      


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> 20.681
(<r2>)1/2 4.548