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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-114.770764
Energy at 298.15K-114.773376
HF Energy-114.436562
Nuclear repulsion energy35.228963
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 QCISD/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 3860 3695 28.58      
2 A 3264 3125 21.74      
3 A 3120 2987 26.18      
4 A 1515 1450 9.40      
5 A 1413 1353 42.39      
6 A 1220 1168 91.08      
7 A 1094 1047 45.52      
8 A 721 690 61.84      
9 A 471 451 114.68      

Unscaled Zero Point Vibrational Energy (zpe) 8339.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7983.8 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 QCISD/6-311G*
ABC
6.36630 0.99275 0.87123

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.686 0.029 -0.079
O2 -0.671 -0.124 0.029
H3 1.224 -0.892 0.116
H4 1.122 0.983 0.215
H5 -1.092 0.729 -0.090

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37021.08401.08921.9115
O21.37022.04702.11540.9592
H31.08402.04701.88032.8351
H41.08922.11541.88032.2491
H51.91150.95922.83512.2491

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 109.012 O2 C1 H3 112.518
O2 C1 H4 118.214 H3 C1 H4 119.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability