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

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-114.787144
Energy at 298.15K-114.789676
HF Energy-114.435288
Nuclear repulsion energy34.980441
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/aug-cc-pVDZ
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 3857 3716 54.58      
2 A 3288 3168 11.79      
3 A 3145 3030 21.30      
4 A 1482 1428 12.33      
5 A 1376 1325 31.63      
6 A 1187 1144 101.65      
7 A 1059 1021 40.38      
8 A 642 618 61.88      
9 A 426 411 71.94      

Unscaled Zero Point Vibrational Energy (zpe) 8231.1 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 7929.8 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/aug-cc-pVDZ
ABC
6.30055 0.97870 0.85679

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.691 0.028 -0.071
O2 -0.677 -0.126 0.025
H3 1.241 -0.897 0.109
H4 1.127 0.998 0.191
H5 -1.096 0.737 -0.075

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38041.09131.09511.9227
O21.38042.06922.13200.9643
H31.09132.06921.90042.8577
H41.09512.13201.90042.2540
H51.92270.96432.85772.2540

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 108.873 O2 C1 H3 113.163
O2 C1 H4 118.452 H3 C1 H4 120.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability