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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-154.157975
Energy at 298.15K 
HF Energy-153.518743
Nuclear repulsion energy75.352905
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=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/cc-pVTZ
ABC
1.54990 0.31860 0.27947

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.091 0.506 -0.102
C2 1.222 -0.164 0.012
O3 -1.161 -0.340 0.021
H4 -0.229 1.514 0.254
H5 1.278 -1.005 -0.675
H6 2.022 0.530 -0.226
H7 1.397 -0.551 1.019
H8 -1.966 0.176 -0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.47901.36921.07792.11802.11692.14311.9058
C21.47902.38922.23201.08721.08551.09313.2056
O31.36922.38922.08792.62173.30852.75410.9560
H41.07792.23202.08793.07892.50332.73862.2069
H52.11801.08722.62173.07891.76371.75783.5169
H62.11691.08553.30852.50331.76371.76374.0094
H72.14311.09312.75412.73861.75781.76373.5884
H81.90583.20560.95602.20693.51694.00943.5884

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 110.313 C1 C2 H6 110.331
C1 C2 H7 111.987 C1 O3 H8 108.798
C2 C1 O3 113.985 C2 C1 H4 120.798
O3 C1 H4 116.627 H5 C2 H6 108.534
H5 C2 H7 107.457 H6 C2 H7 108.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability