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

using model chemistry: MP2/daug-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 MP2/daug-cc-pVTZ
 hartrees
Energy at 0K-154.739254
Energy at 298.15K-154.745938
HF Energy-154.128687
Nuclear repulsion energy84.095158
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/daug-cc-pVTZ
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 3179 3179 16.73 86.62 0.34 0.51
2 A1 3023 3023 55.84 325.40 0.01 0.03
3 A1 1533 1533 3.13 5.82 0.74 0.85
4 A1 1497 1497 0.02 1.55 0.75 0.86
5 A1 1275 1275 6.35 0.47 0.59 0.75
6 A1 957 957 35.68 9.37 0.23 0.37
7 A1 417 417 2.40 0.88 0.13 0.24
8 A2 3089 3089 0.00 13.92 0.75 0.86
9 A2 1506 1506 0.00 10.61 0.75 0.86
10 A2 1173 1173 0.00 1.40 0.75 0.86
11 A2 209 209 0.00 0.14 0.75 0.86
12 B1 3081 3081 98.35 90.76 0.75 0.86
13 B1 1516 1516 14.00 0.04 0.75 0.86
14 B1 1202 1202 7.15 0.03 0.75 0.86
15 B1 259 259 5.02 0.00 0.75 0.86
16 B2 3178 3178 21.96 57.45 0.75 0.86
17 B2 3018 3018 51.32 0.67 0.75 0.86
18 B2 1518 1518 10.58 0.99 0.75 0.86
19 B2 1467 1467 2.50 1.16 0.75 0.86
20 B2 1211 1211 103.89 0.72 0.75 0.86
21 B2 1131 1131 32.02 1.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17718.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17718.0 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/daug-cc-pVTZ
ABC
1.28622 0.33989 0.29928

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.603
C2 0.000 1.162 -0.200
C3 0.000 -1.162 -0.200
H4 0.000 2.019 0.467
H5 0.000 -2.019 0.467
H6 0.889 1.200 -0.838
H7 -0.889 1.200 -0.838
H8 -0.889 -1.200 -0.838
H9 0.889 -1.200 -0.838

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.41211.41212.02352.02352.07522.07522.07522.0752
C21.41212.32341.08653.24991.09511.09512.60282.6028
C31.41212.32343.24991.08652.60282.60281.09511.0951
H42.02351.08653.24994.03791.77931.77933.58553.5855
H52.02353.24991.08654.03793.58553.58551.77931.7793
H62.07521.09512.60281.77933.58551.77852.98692.3997
H72.07521.09512.60281.77933.58551.77852.39972.9869
H82.07522.60281.09513.58551.77932.98692.39971.7785
H92.07522.60281.09513.58551.77932.39972.98691.7785

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 107.447 O1 C2 H6 111.092
O1 C2 H7 111.092 O1 C3 H5 107.447
O1 C3 H8 111.092 O1 C3 H9 111.092
C2 O1 C3 110.704 H4 C2 H6 109.295
H4 C2 H7 109.295 H5 C3 H8 109.295
H5 C3 H9 109.295 H6 C2 H7 108.589
H8 C3 H9 108.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability