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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-114.888106
Energy at 298.15K-114.890634
HF Energy-114.462520
Nuclear repulsion energy35.264595
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(T)/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 3863 3765        
2 A 3281 3198        
3 A 3140 3061        
4 A 1498 1460        
5 A 1383 1348        
6 A 1209 1179        
7 A 1064 1037        
8 A 620 604        
9 A 431 420        

Unscaled Zero Point Vibrational Energy (zpe) 8244.0 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 8036.2 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 CCSD(T)/cc-pVTZ
ABC
6.41586 0.99503 0.87030

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.027 -0.068
O2 0.673 -0.126 0.023
H3 -1.232 -0.886 0.109
H4 -1.118 0.988 0.179
H5 1.079 0.741 -0.063

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36991.07871.08251.9033
O21.36992.05322.11450.9604
H31.07872.05321.87922.8314
H41.08252.11451.87922.2237
H51.90330.96042.83142.2237

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 108.238 O2 C1 H3 113.429
O2 C1 H4 118.667 H3 C1 H4 120.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability