return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3OCH3 (Dimethyl ether)

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-154.766727
Energy at 298.15K 
HF Energy-154.128752
Nuclear repulsion energy84.130356
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVTZ
ABC
1.30035 0.33858 0.29907

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.590
C2 0.000 1.163 -0.195
C3 0.000 -1.163 -0.195
H4 0.000 2.017 0.480
H5 0.000 -2.017 0.480
H6 0.889 1.216 -0.835
H7 -0.889 1.216 -0.835
H8 -0.889 -1.216 -0.835
H9 0.889 -1.216 -0.835

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40331.40332.02032.02032.07362.07362.07362.0736
C21.40332.32651.08823.25131.09711.09712.61912.6191
C31.40332.32653.25131.08822.61912.61911.09711.0971
H42.02031.08823.25134.03461.77831.77833.60153.6015
H52.02033.25131.08824.03463.60153.60151.77831.7783
H62.07361.09712.61911.77833.60151.77863.01222.4310
H72.07361.09712.61911.77833.60151.77862.43103.0122
H82.07362.61911.09713.60151.77833.01222.43101.7786
H92.07362.61911.09713.60151.77832.43103.01221.7786

picture of Dimethyl ether state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 107.693 O1 C2 H6 111.468
O1 C2 H7 111.468 O1 C3 H5 107.693
O1 C3 H8 111.468 O1 C3 H9 111.468
C2 O1 C3 111.979 H4 C2 H6 108.925
H4 C2 H7 108.925 H5 C3 H8 108.925
H5 C3 H9 108.925 H6 C2 H7 108.305
H8 C3 H9 108.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability