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

using model chemistry: MP4=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-114.767537
Energy at 298.15K-114.770140
HF Energy-114.423364
Nuclear repulsion energy35.084554
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=FULL/cc-pVDZ
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 3852 3718        
2 A 3286 3171        
3 A 3138 3029        
4 A 1496 1444        
5 A 1389 1340        
6 A 1219 1177        
7 A 1067 1030        
8 A 720 695        
9 A 463 446        

Unscaled Zero Point Vibrational Energy (zpe) 8315.4 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 8025.2 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 MP4=FULL/cc-pVDZ
ABC
6.23253 0.98921 0.86590

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.027 -0.080
O2 0.676 -0.126 0.027
H3 -1.233 -0.898 0.123
H4 -1.130 0.989 0.213
H5 1.069 0.751 -0.078

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37341.09421.09901.8970
O21.37342.06082.13020.9664
H31.09422.06081.89142.8381
H41.09902.13021.89142.2308
H51.89700.96642.83812.2308

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 107.051 O2 C1 H3 112.772
O2 C1 H4 118.567 H3 C1 H4 119.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability