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

using model chemistry: MP2/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-154.594046
Energy at 298.15K-154.600700
HF Energy-154.086042
Nuclear repulsion energy83.383933
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-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 3176 3176 21.15 88.45 0.35 0.52
2 A1 3017 3017 59.83 334.39 0.01 0.03
3 A1 1504 1504 2.57 5.48 0.74 0.85
4 A1 1467 1467 0.00 2.38 0.75 0.86
5 A1 1258 1258 6.59 0.50 0.56 0.72
6 A1 940 940 34.84 9.99 0.22 0.36
7 A1 414 414 2.31 0.97 0.13 0.23
8 A2 3087 3087 0.00 14.72 0.75 0.86
9 A2 1472 1472 0.00 11.29 0.75 0.86
10 A2 1155 1155 0.00 1.62 0.75 0.86
11 A2 195 195 0.00 0.15 0.75 0.86
12 B1 3080 3080 110.45 94.82 0.75 0.86
13 B1 1487 1487 12.45 0.04 0.75 0.86
14 B1 1184 1184 7.55 0.04 0.75 0.86
15 B1 255 255 5.11 0.00 0.75 0.86
16 B2 3175 3175 25.34 60.74 0.75 0.86
17 B2 3010 3010 56.48 0.62 0.75 0.86
18 B2 1488 1488 10.56 1.09 0.75 0.86
19 B2 1434 1434 2.43 1.36 0.75 0.86
20 B2 1189 1189 99.02 0.62 0.75 0.86
21 B2 1110 1110 36.04 1.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17548.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17548.4 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-pVDZ
ABC
1.26416 0.33433 0.29448

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.607
C2 0.000 1.171 -0.202
C3 0.000 -1.171 -0.202
H4 0.000 2.034 0.476
H5 0.000 -2.034 0.476
H6 0.899 1.212 -0.846
H7 -0.899 1.212 -0.846
H8 -0.899 -1.212 -0.846
H9 0.899 -1.212 -0.846

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.42301.42302.03802.03802.09402.09402.09402.0940
C21.42302.34201.09763.27591.10611.10612.62662.6266
C31.42302.34203.27591.09762.62662.62661.10611.1061
H42.03801.09763.27594.06781.79751.79753.61793.6179
H52.03803.27591.09764.06783.61793.61791.79751.7975
H62.09401.10612.62661.79753.61791.79753.01732.4234
H72.09401.10612.62661.79753.61791.79752.42343.0173
H82.09402.62661.10613.61791.79753.01732.42341.7975
H92.09402.62661.10613.61791.79752.42343.01731.7975

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 107.201 O1 C2 H6 111.155
O1 C2 H7 111.155 O1 C3 H5 107.201
O1 C3 H8 111.155 O1 C3 H9 111.155
C2 O1 C3 110.747 H4 C2 H6 109.307
H4 C2 H7 109.307 H5 C3 H8 109.307
H5 C3 H9 109.307 H6 C2 H7 108.681
H8 C3 H9 108.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability