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All results from a given calculation for CH3CHOH (1-hydroxy-ethyl radical)

using model chemistry: CCD/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-154.120568
Energy at 298.15K 
HF Energy-153.521640
Nuclear repulsion energy75.117529
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCD/aug-cc-pVTZ
ABC
1.53715 0.31682 0.27782

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.093 0.509 -0.104
C2 1.226 -0.165 0.012
O3 -1.163 -0.341 0.021
H4 -0.234 1.521 0.256
H5 1.295 -0.993 -0.694
H6 2.029 0.540 -0.199
H7 1.386 -0.574 1.017
H8 -1.974 0.167 -0.002

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48571.37191.08362.12872.12452.14831.9147
C21.48572.39562.24381.09101.08911.09653.2176
O31.37192.39562.09362.64193.31872.74590.9575
H41.08362.24382.09363.09262.50872.75552.2196
H52.12871.09102.64193.09261.77061.76413.5375
H62.12451.08913.31872.50871.77061.77014.0256
H72.14831.09652.74592.75551.76411.77013.5884
H81.91473.21760.95752.21963.53754.02563.5884

picture of 1-hydroxy-ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 110.470 C1 C2 H6 110.255
C1 C2 H7 111.713 C1 O3 H8 109.271
C2 C1 O3 113.862 C2 C1 H4 120.894
O3 C1 H4 116.502 H5 C2 H6 108.618
H5 C2 H7 107.500 H6 C2 H7 108.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability