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

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-114.769761
Energy at 298.15K-114.772371
HF Energy-114.436619
Nuclear repulsion energy35.259013
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 CCSD/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 3866 3687        
2 A 3268 3116        
3 A 3125 2979        
4 A 1517 1446        
5 A 1414 1349        
6 A 1228 1171        
7 A 1095 1044        
8 A 719 686        
9 A 468 447        

Unscaled Zero Point Vibrational Energy (zpe) 8350.4 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7962.1 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 CCSD/6-311G*
ABC
6.37590 0.99481 0.87280

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.029 -0.078
O2 0.670 -0.124 0.029
H3 -1.225 -0.891 0.115
H4 -1.121 0.983 0.213
H5 1.093 0.729 -0.089

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36841.08381.08891.9106
O21.36842.04612.11420.9589
H31.08382.04611.87992.8346
H41.08892.11421.87992.2487
H51.91060.95892.83462.2487

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 109.096 O2 C1 H3 112.593
O2 C1 H4 118.271 H3 C1 H4 119.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability