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

using model chemistry: B2PLYP=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-114.263181
Energy at 298.15K-114.265726
HF Energy-114.196271
Nuclear repulsion energy34.546803
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 B2PLYP=FULL/3-21G*
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 3536 3536 10.53      
2 A 3305 3305 24.65      
3 A 3150 3150 18.79      
4 A 1539 1539 4.96      
5 A 1387 1387 32.19      
6 A 1144 1144 39.31      
7 A 1061 1061 84.98      
8 A 653 653 91.79      
9 A 447 447 108.08      

Unscaled Zero Point Vibrational Energy (zpe) 8110.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8110.1 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 B2PLYP=FULL/3-21G*
ABC
6.35037 0.94606 0.83334

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.705 0.030 -0.071
O2 -0.687 -0.126 0.030
H3 1.234 -0.896 0.090
H4 1.164 0.973 0.205
H5 -1.130 0.750 -0.102

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.40401.07861.08481.9708
O21.40402.07042.16000.9901
H31.07862.07041.87362.8865
H41.08482.16001.87362.3251
H51.97080.99012.88652.3251

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 109.592 O2 C1 H3 112.355
O2 C1 H4 119.886 H3 C1 H4 120.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability