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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-114.742969
Energy at 298.15K-114.745568
HF Energy-114.418498
Nuclear repulsion energy35.255933
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 CCD/6-31G**
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 3946 3700 39.56      
2 A 3353 3144 24.43      
3 A 3207 3007 26.24      
4 A 1551 1454 15.82      
5 A 1406 1319 37.49      
6 A 1239 1162 97.03      
7 A 1093 1024 51.88      
8 A 758 711 39.68      
9 A 438 411 113.76      

Unscaled Zero Point Vibrational Energy (zpe) 8495.7 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7965.6 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 CCD/6-31G**
ABC
6.41456 0.99234 0.87211

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.686 0.026 -0.045
O2 0.673 -0.125 0.016
H3 -1.238 -0.888 0.072
H4 -1.123 0.997 0.119
H5 1.093 0.737 -0.044

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36921.07391.07701.9154
O21.36922.05832.12080.9604
H31.07392.05831.88832.8430
H41.07702.12081.88832.2372
H51.91540.96042.84302.2372

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 109.348 O2 C1 H3 114.266
O2 C1 H4 119.740 H3 C1 H4 122.780
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability