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

using model chemistry: MP2=FULL/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=FULL/6-311G**
 hartrees
Energy at 0K-114.816425
Energy at 298.15K-114.819041
HF Energy-114.448185
Nuclear repulsion energy35.350285
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=FULL/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 3927 3725 60.69      
2 A 3330 3159 17.27      
3 A 3180 3016 25.62      
4 A 1529 1450 10.80      
5 A 1399 1327 25.06      
6 A 1236 1173 103.48      
7 A 1090 1034 49.80      
8 A 727 690 54.67      
9 A 466 442 94.53      

Unscaled Zero Point Vibrational Energy (zpe) 8442.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8008.1 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=FULL/6-311G**
ABC
6.38170 1.00135 0.87748

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.682 0.028 -0.077
O2 0.671 -0.125 0.028
H3 -1.222 -0.888 0.114
H4 -1.118 0.979 0.209
H5 1.068 0.740 -0.085

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36571.08001.08491.8902
O21.36572.04322.10980.9583
H31.08002.04321.87212.8175
H41.08492.10981.87212.2192
H51.89020.95832.81752.2192

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 107.553 O2 C1 H3 112.798
O2 C1 H4 118.394 H3 C1 H4 119.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability