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

using model chemistry: QCISD/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/6-31G*
 hartrees
Energy at 0K-114.718711
Energy at 298.15K-114.721306
HF Energy-114.407536
Nuclear repulsion energy35.047468
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/6-31G*
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 3777 3597 36.27      
2 A 3294 3137 24.50      
3 A 3152 3002 24.59      
4 A 1524 1451 10.64      
5 A 1405 1338 39.55      
6 A 1215 1157 82.16      
7 A 1088 1036 49.80      
8 A 748 712 47.34      
9 A 448 427 116.70      

Unscaled Zero Point Vibrational Energy (zpe) 8325.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7928.1 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/6-31G*
ABC
6.30193 0.98289 0.86328

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.690 0.029 -0.081
O2 -0.675 -0.126 0.030
H3 1.227 -0.892 0.116
H4 1.125 0.981 0.224
H5 -1.094 0.741 -0.095

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37811.08451.08951.9203
O21.37812.05232.12190.9709
H31.08452.05231.87812.8455
H41.08952.12191.87812.2547
H51.92030.97092.84552.2547

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 108.429 O2 C1 H3 112.343
O2 C1 H4 118.141 H3 C1 H4 119.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability