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

using model chemistry: ROMP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-114.724442
Energy at 298.15K-114.727055
HF Energy-114.414472
Nuclear repulsion energy35.249963
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 ROMP2/6-31G**
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 3916 3916        
2 A 3381 3381        
3 A 3224 3224        
4 A 1552 1552        
5 A 1393 1393        
6 A 1234 1234        
7 A 1088 1088        
8 A 753 753        
9 A 458 458        

Unscaled Zero Point Vibrational Energy (zpe) 8499.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8499.4 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 ROMP2/6-31G**
ABC
6.40067 0.99281 0.87213

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.687 0.029 -0.079
O2 0.672 -0.125 0.029
H3 -1.221 -0.885 0.117
H4 -1.121 0.974 0.217
H5 1.085 0.737 -0.089

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37151.07681.08161.9078
O21.37152.04182.11130.9632
H31.07682.04181.86442.8269
H41.08162.11131.86442.2395
H51.90780.96322.82692.2395

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 108.334 O2 C1 H3 112.463
O2 C1 H4 118.302 H3 C1 H4 119.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.018      
2 O -0.595      
3 H 0.126      
4 H 0.101      
5 H 0.351      


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