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All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 2A

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at MP2/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVQZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-154.122618
Energy at 298.15K 
HF Energy-153.520497
Nuclear repulsion energy75.316622
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 MP2/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVQZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.100 -0.380 -0.057
C2 -0.009 0.525 0.035
C3 1.240 -0.255 -0.018
H4 -1.902 0.120 0.104
H5 -0.064 1.094 0.972
H6 -0.032 1.255 -0.780
H7 2.175 0.235 -0.218
H8 1.230 -1.289 0.276

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42052.34320.95862.07462.08213.33582.5233
C21.42051.47351.93731.09791.09402.21742.2105
C32.34321.47353.16632.12172.11701.07481.0748
H40.95861.93733.16632.25382.35934.09123.4388
H52.07461.09792.12172.25381.75952.67722.8004
H62.08211.09402.11702.35931.75952.49593.0305
H73.33582.21741.07484.09122.67722.49591.8600
H82.52332.21051.07483.43882.80043.03051.8600

picture of 2-hydroxy ethyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 108.115 O1 C2 H5 110.277
O1 C2 H6 111.136 C2 O1 H4 107.442
C2 C3 H7 120.141 C2 C3 H8 119.507
C3 C2 H5 110.340 C3 C2 H6 110.209
H5 C2 H6 106.778 H7 C3 H8 119.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability