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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-114.870454
Energy at 298.15K-114.872980
HF Energy-114.462897
Nuclear repulsion energy35.409038
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/cc-pVTZ
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 3926 3665 60.91      
2 A 3313 3094 11.57      
3 A 3172 2962 19.60      
4 A 1522 1421 11.44      
5 A 1399 1306 32.18      
6 A 1236 1154 105.81      
7 A 1080 1009 44.54      
8 A 624 582 68.84      
9 A 420 393 72.44      

Unscaled Zero Point Vibrational Energy (zpe) 8345.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7792.6 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/cc-pVTZ
ABC
6.48078 1.00316 0.87750

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.682 0.027 -0.067
O2 0.669 -0.125 0.023
H3 -1.232 -0.883 0.103
H4 -1.115 0.986 0.177
H5 1.083 0.732 -0.068

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36271.07641.08011.9008
O21.36272.04792.10760.9564
H31.07642.04791.87402.8277
H41.08012.10761.87402.2264
H51.90080.95642.82772.2264

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 108.830 O2 C1 H3 113.679
O2 C1 H4 118.807 H3 C1 H4 120.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability