return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2OH (Hydroxymethyl radical)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-114.580454
Energy at 298.15K-114.582998
HF Energy-114.388350
Nuclear repulsion energy34.194699
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/SDD
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 3700 3571 30.06      
2 A 3336 3220 20.87      
3 A 3155 3045 34.48      
4 A 1494 1442 5.97      
5 A 1346 1300 30.44      
6 A 1101 1062 72.09      
7 A 1045 1009 104.75      
8 A 700 676 82.04      
9 A 436 421 150.33      

Unscaled Zero Point Vibrational Energy (zpe) 8155.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7872.9 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/SDD
ABC
6.31448 0.91927 0.81265

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.720 0.031 -0.074
O2 -0.693 -0.124 0.031
H3 1.239 -0.908 0.095
H4 1.163 0.990 0.211
H5 -1.177 0.719 -0.109

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.42501.08671.09392.0179
O21.42502.08592.17160.9819
H31.08672.08591.90352.9199
H41.09392.17161.90352.3767
H52.01790.98192.91992.3767

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 112.634 O2 C1 H3 111.587
O2 C1 H4 118.516 H3 C1 H4 121.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability