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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-114.994736
Energy at 298.15K-114.997299
HF Energy-114.875194
Nuclear repulsion energy35.311296
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/6-311G**
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 3881 3881 54.06      
2 A 3291 3291 18.88      
3 A 3144 3144 23.90      
4 A 1508 1508 8.27      
5 A 1383 1383 29.24      
6 A 1217 1217 93.48      
7 A 1075 1075 48.17      
8 A 645 645 78.27      
9 A 455 455 78.53      

Unscaled Zero Point Vibrational Energy (zpe) 8299.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8299.1 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/6-311G**
ABC
6.41580 0.99823 0.87376

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.684 0.028 -0.071
O2 -0.671 -0.125 0.025
H3 1.227 -0.888 0.108
H4 1.120 0.985 0.190
H5 -1.082 0.737 -0.074

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36691.07921.08381.9031
O21.36692.04702.11350.9596
H31.07922.04701.87762.8288
H41.08382.11351.87762.2317
H51.90310.95962.82882.2317

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 108.497 O2 C1 H3 113.093
O2 C1 H4 118.717 H3 C1 H4 120.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability