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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-114.748964
Energy at 298.15K-114.751602
HF Energy-114.436743
Nuclear repulsion energy35.320116
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 MP2/6-311G*
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 3875 3683 43.50      
2 A 3328 3162 18.80      
3 A 3171 3014 28.21      
4 A 1535 1459 9.04      
5 A 1409 1339 37.13      
6 A 1233 1172 108.75      
7 A 1103 1048 51.64      
8 A 749 711 62.64      
9 A 486 462 118.07      

Unscaled Zero Point Vibrational Energy (zpe) 8444.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8024.9 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 MP2/6-311G*
ABC
6.39842 0.99827 0.87622

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.683 0.030 -0.080
O2 0.668 -0.123 0.032
H3 -1.219 -0.890 0.105
H4 -1.125 0.975 0.224
H5 1.094 0.724 -0.110

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36421.08071.08701.9074
O21.36422.03862.11170.9584
H31.08072.03861.87122.8284
H41.08702.11171.87122.2578
H51.90740.95842.82842.2578

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 109.162 O2 C1 H3 112.464
O2 C1 H4 118.532 H3 C1 H4 119.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability