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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-114.985417
Energy at 298.15K-114.987917
HF Energy-114.472263
Nuclear repulsion energy35.408196
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(T)=FULL/cc-pVQZ
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 3874 3874        
2 A 3301 3301        
3 A 3160 3160        
4 A 1501 1501        
5 A 1379 1379        
6 A 1214 1214        
7 A 1065 1065        
8 A 585 585        
9 A 424 424        

Unscaled Zero Point Vibrational Energy (zpe) 8252.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8252.0 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(T)=FULL/cc-pVQZ
ABC
6.48293 1.00346 0.87687

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.683 0.027 -0.064
O2 0.669 -0.125 0.021
H3 -1.231 -0.883 0.102
H4 -1.112 0.989 0.167
H5 1.083 0.734 -0.058

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36321.07481.07841.9021
O21.36322.04722.10630.9572
H31.07482.04721.87652.8273
H41.07842.10631.87652.2213
H51.90210.95722.82732.2213

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 108.854 O2 C1 H3 113.686
O2 C1 H4 118.764 H3 C1 H4 121.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability