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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-114.419125
Energy at 298.15K-114.421732
HF Energy-114.419125
Nuclear repulsion energy35.589320
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 HF/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 4198 3789 69.17      
2 A 3402 3071 35.14      
3 A 3264 2946 35.80      
4 A 1618 1460 20.95      
5 A 1468 1325 55.11      
6 A 1289 1164 121.67      
7 A 1147 1036 51.52      
8 A 828 747 28.20      
9 A 405 366 137.66      

Unscaled Zero Point Vibrational Energy (zpe) 8810.1 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 7952.0 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 HF/6-31G**
ABC
6.58120 1.00729 0.88818

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.680 0.030 -0.082
O2 -0.664 -0.121 0.034
H3 1.222 -0.877 0.108
H4 1.110 0.968 0.230
H5 -1.102 0.700 -0.115

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.35731.07371.07841.9037
O21.35732.03332.09150.9424
H31.07372.03331.85272.8173
H41.07842.09151.85272.2549
H51.90370.94242.81732.2549

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 110.448 O2 C1 H3 113.011
O2 C1 H4 117.886 H3 C1 H4 118.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.015      
2 O -0.584      
3 H 0.123      
4 H 0.097      
5 H 0.348      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.324 1.596 0.050 1.629
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.339 -2.221 0.789
y -2.221 -10.988 -0.108
z 0.789 -0.108 -13.665
Traceless
 xyz
x 0.988 -2.221 0.789
y -2.221 1.514 -0.108
z 0.789 -0.108 -2.502
Polar
3z2-r2-5.004
x2-y2-0.351
xy-2.221
xz0.789
yz-0.108


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.380 -0.144 0.095
y -0.144 2.160 0.017
z 0.095 0.017 1.170


<r2> (average value of r2) Å2
<r2> 20.182
(<r2>)1/2 4.492