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

using model chemistry: ROMP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-114.733810
Energy at 298.15K-114.736401
HF Energy-114.419506
Nuclear repulsion energy35.178748
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/cc-pVDZ
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 3873 3873        
2 A 3329 3329        
3 A 3175 3175        
4 A 1510 1510        
5 A 1387 1387        
6 A 1237 1237        
7 A 1074 1074        
8 A 688 688        
9 A 462 462        

Unscaled Zero Point Vibrational Energy (zpe) 8367.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8367.4 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/cc-pVDZ
ABC
6.27080 0.99540 0.87030

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.683 0.027 -0.076
O2 0.673 -0.126 0.026
H3 -1.231 -0.896 0.118
H4 -1.128 0.989 0.203
H5 1.069 0.750 -0.075

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36871.09111.09581.8947
O21.36872.05612.12580.9660
H31.09112.05611.88962.8343
H41.09582.12581.88962.2273
H51.89470.96602.83432.2273

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 107.231 O2 C1 H3 112.929
O2 C1 H4 118.804 H3 C1 H4 119.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.047      
2 O -0.315      
3 H 0.055      
4 H 0.039      
5 H 0.173      


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> 20.479
(<r2>)1/2 4.525