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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-114.808935
Energy at 298.15K-114.811544
HF Energy-114.447874
Nuclear repulsion energy35.215572
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 MP4/6-311G**
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 3895 3777        
2 A 3278 3178        
3 A 3132 3037        
4 A 1511 1466        
5 A 1396 1354        
6 A 1214 1177        
7 A 1079 1046        
8 A 725 703        
9 A 463 449        

Unscaled Zero Point Vibrational Energy (zpe) 8346.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8093.3 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 MP4/6-311G**
ABC
6.32776 0.99324 0.87060

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.027 -0.078
O2 0.674 -0.125 0.028
H3 -1.226 -0.892 0.118
H4 -1.122 0.982 0.212
H5 1.067 0.744 -0.085

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37201.08401.08901.8930
O21.37202.05072.11760.9599
H31.08402.05071.87872.8235
H41.08902.11761.87872.2218
H51.89300.95992.82352.2218

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 107.216 O2 C1 H3 112.700
O2 C1 H4 118.285 H3 C1 H4 119.662
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability