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

using model chemistry: ROMP2/TZVP

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/TZVP
 hartrees
Energy at 0K-114.792156
Energy at 298.15K-114.794733
HF Energy-114.455692
Nuclear repulsion energy35.323535
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/TZVP
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 3882 3882        
2 A 3355 3355        
3 A 3200 3200        
4 A 1535 1535        
5 A 1385 1385        
6 A 1219 1219        
7 A 1084 1084        
8 A 677 677        
9 A 449 449        

Unscaled Zero Point Vibrational Energy (zpe) 8393.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8393.0 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 ROMP2/TZVP
ABC
6.41913 0.99900 0.87486

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.684 0.028 -0.071
O2 0.671 -0.125 0.027
H3 -1.226 -0.886 0.102
H4 -1.115 0.982 0.196
H5 1.082 0.737 -0.087

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36701.07611.08071.9029
O21.36702.04452.10810.9622
H31.07612.04451.87372.8272
H41.08072.10811.87372.2282
H51.90290.96222.82722.2282

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 108.311 O2 C1 H3 113.079
O2 C1 H4 118.449 H3 C1 H4 120.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.051      
2 O -0.404      
3 H 0.096      
4 H 0.074      
5 H 0.286      


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> 20.524
(<r2>)1/2 4.530