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

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-114.809581
Energy at 298.15K-114.812158
HF Energy-114.427210
Nuclear repulsion energy35.387945
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 CCD/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 3938 3730 53.41      
2 A 3328 3153 13.52      
3 A 3187 3019 18.21      
4 A 1524 1444 11.13      
5 A 1410 1335 34.95      
6 A 1241 1175 94.61      
7 A 1091 1034 45.54      
8 A 704 667 48.87      
9 A 436 413 89.78      

Unscaled Zero Point Vibrational Energy (zpe) 8429.4 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7984.3 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 CCD/6-31G(2df,p)
ABC
6.42630 1.00266 0.87867

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.682 0.028 -0.075
O2 -0.669 -0.125 0.027
H3 1.226 -0.885 0.115
H4 1.116 0.981 0.202
H5 -1.081 0.733 -0.078

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36331.08001.08371.8979
O21.36332.04422.10740.9566
H31.08002.04421.87162.8241
H41.08372.10741.87162.2285
H51.89790.95662.82412.2285

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 108.523 O2 C1 H3 113.071
O2 C1 H4 118.462 H3 C1 H4 119.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability