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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-153.368516
Energy at 298.15K 
HF Energy-152.906276
Nuclear repulsion energy69.996086
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
1.99797 0.34885 0.29699

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.220 -0.106 0.000
C2 0.000 0.448 0.000
O3 -1.198 -0.218 0.000
H4 1.367 -1.178 0.000
H5 2.090 0.530 0.000
H6 -0.162 1.516 0.000
H7 -1.028 -1.171 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33942.42051.08181.07802.13092.4872
C21.33941.37102.12412.09191.08081.9177
O32.42051.37102.73913.37262.02070.9678
H41.08182.12412.73911.85403.09782.3954
H51.07802.09193.37261.85402.45903.5519
H62.13091.08082.02073.09782.45902.8235
H72.48721.91770.96782.39543.55192.8235

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.510 C1 C2 H6 123.040
C2 C1 H4 122.272 C2 C1 H5 119.454
C2 O3 H7 108.937 O3 C2 H6 110.450
H4 C1 H5 118.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability