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

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-23.167251
Energy at 298.15K-23.169885
HF Energy-22.871235
Nuclear repulsion energy21.164676
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 MP2/CEP-121G*
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 3811 3631 46.45      
2 A 3323 3166 20.44      
3 A 3160 3011 32.79      
4 A 1520 1449 13.38      
5 A 1388 1323 33.23      
6 A 1193 1137 114.37      
7 A 1085 1034 53.11      
8 A 796 758 49.62      
9 A 470 448 120.79      

Unscaled Zero Point Vibrational Energy (zpe) 8373.5 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7978.3 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 MP2/CEP-121G*
ABC
6.26484 0.97321 0.85633

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.695 0.038 -0.106
O2 -0.670 -0.163 0.037
H3 1.257 -0.866 0.094
H4 1.098 1.002 0.200
H5 -1.114 0.691 -0.096

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38781.08271.08821.9236
O21.38782.05252.12330.9716
H31.08272.05251.87772.8429
H41.08822.12331.87772.2524
H51.92360.97162.84292.2524

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 107.923 O2 C1 H3 111.764
O2 C1 H4 117.572 H3 C1 H4 119.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability