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

using model chemistry: QCISD(TQ)=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-114.916903
Energy at 298.15K-114.919407
HF Energy-114.462704
Nuclear repulsion energy35.378315
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/cc-pVTZ
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 3881 3881        
2 A 3293 3293        
3 A 3173 3173        
4 A 1513 1513        
5 A 1388 1388        
6 A 1220 1220        
7 A 1069 1069        
8 A 585 585        
9 A 425 425        

Unscaled Zero Point Vibrational Energy (zpe) 8273.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8273.2 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/cc-pVTZ
ABC
6.48342 1.00118 0.87502

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.683 0.027 -0.063
O2 0.671 -0.125 0.022
H3 -1.231 -0.882 0.099
H4 -1.115 0.987 0.166
H5 1.079 0.738 -0.061

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36531.07371.07711.9001
O21.36532.04852.10870.9586
H31.07372.04851.87382.8261
H41.07712.10871.87382.2192
H51.90010.95862.82612.2192

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 108.425 O2 C1 H3 113.725
O2 C1 H4 118.923 H3 C1 H4 121.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability