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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-114.821432
Energy at 298.15K-114.824029
HF Energy-114.459492
Nuclear repulsion energy35.196448
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 MP4/TZVP
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 3850 3707        
2 A 3307 3184        
3 A 3158 3041        
4 A 1520 1463        
5 A 1384 1333        
6 A 1197 1153        
7 A 1077 1037        
8 A 722 695        
9 A 454 437        

Unscaled Zero Point Vibrational Energy (zpe) 8333.9 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8024.7 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 MP4/TZVP
ABC
6.36446 0.99083 0.86895

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.687 0.028 -0.076
O2 0.674 -0.125 0.029
H3 -1.227 -0.888 0.108
H4 -1.117 0.982 0.210
H5 1.081 0.739 -0.092

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37361.07951.08411.9059
O21.37362.04992.11310.9636
H31.07952.04991.87602.8314
H41.08412.11311.87602.2317
H51.90590.96362.83142.2317

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 107.983 O2 C1 H3 112.815
O2 C1 H4 118.112 H3 C1 H4 120.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability