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

using model chemistry: QCISD(TQ)=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 QCISD(TQ)=FULL/6-31G*
 hartrees
Energy at 0K-114.731356
Energy at 298.15K-114.733948
HF Energy-114.407408
Nuclear repulsion energy35.039588
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(TQ)=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 3746 3746        
2 A 3281 3281        
3 A 3139 3139        
4 A 1520 1520        
5 A 1400 1400        
6 A 1212 1212        
7 A 1083 1083        
8 A 738 738        
9 A 450 450        

Unscaled Zero Point Vibrational Energy (zpe) 8284.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8284.1 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(TQ)=FULL/6-31G*
ABC
6.29125 0.98331 0.86318

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.689 0.029 -0.080
O2 0.675 -0.126 0.030
H3 -1.228 -0.893 0.114
H4 -1.127 0.981 0.222
H5 1.093 0.743 -0.096

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37761.08531.09031.9197
O21.37762.05302.12370.9727
H31.08532.05301.87962.8468
H41.09032.12371.87962.2548
H51.91970.97272.84682.2548

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 108.298 O2 C1 H3 112.398
O2 C1 H4 118.284 H3 C1 H4 119.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability