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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-114.803907
Energy at 298.15K-114.806516
HF Energy-114.427190
Nuclear repulsion energy35.434069
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/6-31G(2df,p)
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 3909 3674 63.28      
2 A 3361 3159 12.41      
3 A 3211 3018 19.37      
4 A 1525 1433 8.36      
5 A 1397 1313 26.72      
6 A 1242 1167 93.40      
7 A 1091 1025 51.85      
8 A 735 691 48.70      
9 A 457 430 89.54      

Unscaled Zero Point Vibrational Energy (zpe) 8463.9 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7955.2 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/6-31G(2df,p)
ABC
6.42679 1.00601 0.88204

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.681 0.028 -0.078
O2 -0.668 -0.125 0.027
H3 1.220 -0.882 0.122
H4 1.115 0.976 0.209
H5 -1.076 0.737 -0.076

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36161.07711.08111.8942
O21.36162.03692.10300.9585
H31.07712.03691.86342.8165
H41.08112.10301.86342.2219
H51.89420.95852.81652.2219

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 108.208 O2 C1 H3 112.762
O2 C1 H4 118.388 H3 C1 H4 119.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability