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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-114.717330
Energy at 298.15K-114.719929
HF Energy-114.407986
Nuclear repulsion energy35.203086
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 MP3=FULL/6-31G*
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 3838 3602 43.14      
2 A 3338 3132 21.58      
3 A 3192 2995 24.47      
4 A 1545 1450 13.00      
5 A 1417 1329 41.22      
6 A 1243 1166 100.52      
7 A 1100 1032 50.84      
8 A 756 709 47.29      
9 A 443 416 120.56      

Unscaled Zero Point Vibrational Energy (zpe) 8435.2 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7914.7 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 MP3=FULL/6-31G*
ABC
6.36157 0.99210 0.87119

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.684 0.030 -0.079
O2 0.670 -0.125 0.033
H3 -1.227 -0.889 0.099
H4 -1.128 0.976 0.225
H5 1.100 0.728 -0.116

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36791.08271.08841.9159
O21.36792.04712.11700.9663
H31.08272.04711.87252.8422
H41.08842.11701.87252.2670
H51.91590.96632.84222.2670

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 109.122 O2 C1 H3 112.786
O2 C1 H4 118.619 H3 C1 H4 119.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability