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

using model chemistry: QCISD/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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-154.126691
Energy at 298.15K 
HF Energy-153.521458
Nuclear repulsion energy75.015992
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 QCISD/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVTZ
ABC
1.53091 0.31620 0.27721

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.091 0.510 -0.105
C2 1.227 -0.165 0.013
O3 -1.165 -0.342 0.021
H4 -0.234 1.522 0.259
H5 1.295 -0.995 -0.693
H6 2.031 0.539 -0.199
H7 1.387 -0.574 1.019
H8 -1.975 0.171 0.002

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48591.37631.08452.12962.12472.15031.9169
C21.48592.39802.24551.09171.08981.09753.2194
O31.37632.39802.09632.64363.32222.74920.9592
H41.08452.24552.09633.09562.51192.75632.2178
H52.12961.09172.64363.09561.77171.76523.5410
H62.12471.08983.32222.51191.77171.77144.0279
H72.15031.09752.74922.75631.76521.77143.5899
H81.91693.21940.95922.21783.54104.02793.5899

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 110.486 C1 C2 H6 110.213
C1 C2 H7 111.797 C1 O3 H8 109.018
C2 C1 O3 113.767 C2 C1 H4 120.959
O3 C1 H4 116.333 H5 C2 H6 108.609
H5 C2 H7 107.467 H6 C2 H7 108.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability