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

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-154.554818
Energy at 298.15K-154.561546
HF Energy-154.074858
Nuclear repulsion energy83.792706
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-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3194 3042 25.22 95.95 0.39 0.56
2 A1 3029 2885 53.58 243.69 0.03 0.05
3 A1 1524 1451 0.53 15.37 0.74 0.85
4 A1 1493 1422 0.18 11.59 0.75 0.86
5 A1 1276 1215 7.74 1.77 0.49 0.66
6 A1 980 934 33.68 8.14 0.43 0.60
7 A1 424 404 2.26 0.46 0.03 0.05
8 A2 3095 2948 0.00 14.51 0.75 0.86
9 A2 1483 1413 0.00 31.41 0.75 0.86
10 A2 1170 1115 0.00 4.02 0.75 0.86
11 A2 218 207 0.00 0.25 0.75 0.86
12 B1 3089 2942 142.14 107.95 0.75 0.86
13 B1 1492 1421 10.68 0.16 0.75 0.86
14 B1 1202 1145 9.11 1.98 0.75 0.86
15 B1 269 256 5.69 0.04 0.75 0.86
16 B2 3193 3041 29.42 78.68 0.75 0.86
17 B2 3018 2874 55.21 0.47 0.75 0.86
18 B2 1502 1430 13.93 3.05 0.75 0.86
19 B2 1460 1391 10.62 6.14 0.75 0.86
20 B2 1226 1167 120.57 0.39 0.75 0.86
21 B2 1137 1083 16.36 3.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17736.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 16894.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVDZ
ABC
1.26965 0.33933 0.29855

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.605
C2 0.000 1.159 -0.199
C3 0.000 -1.159 -0.199
H4 0.000 2.029 0.474
H5 0.000 -2.029 0.474
H6 0.897 1.209 -0.849
H7 -0.897 1.209 -0.849
H8 -0.897 -1.209 -0.849
H9 0.897 -1.209 -0.849

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.41051.41052.03292.03292.09292.09292.09292.0929
C21.41052.31831.09983.25821.10931.10932.61442.6144
C31.41052.31833.25821.09982.61442.61441.10931.1093
H42.03291.09983.25824.05751.79711.79713.61093.6109
H52.03293.25821.09984.05753.61093.61091.79711.7971
H62.09291.10932.61441.79713.61091.79483.01092.4175
H72.09291.10932.61441.79713.61091.79482.41753.0109
H82.09292.61441.10933.61091.79713.01092.41751.7948
H92.09292.61441.10933.61091.79712.41753.01091.7948

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 107.513 O1 C2 H6 111.759
O1 C2 H7 111.759 O1 C3 H5 107.513
O1 C3 H8 111.759 O1 C3 H9 111.759
C2 O1 C3 110.531 H4 C2 H6 108.876
H4 C2 H7 108.876 H5 C3 H8 108.876
H5 C3 H9 108.876 H6 C2 H7 107.992
H8 C3 H9 107.992
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability