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

using model chemistry: MP2/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-154.591606
Energy at 298.15K-154.598267
HF Energy-154.085258
Nuclear repulsion energy83.374455
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/aug-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 3183 3052 20.34 88.16 0.34 0.51
2 A1 3020 2896 58.89 321.20 0.01 0.03
3 A1 1504 1442 2.77 5.69 0.74 0.85
4 A1 1471 1411 0.00 2.17 0.75 0.86
5 A1 1259 1208 6.70 0.53 0.48 0.65
6 A1 940 902 34.63 9.92 0.22 0.36
7 A1 416 399 2.27 1.01 0.14 0.24
8 A2 3090 2963 0.00 14.79 0.75 0.86
9 A2 1473 1413 0.00 11.43 0.75 0.86
10 A2 1155 1108 0.00 1.54 0.75 0.86
11 A2 196 188 0.00 0.19 0.75 0.86
12 B1 3084 2957 108.75 94.55 0.75 0.86
13 B1 1487 1426 12.78 0.04 0.75 0.86
14 B1 1185 1136 7.29 0.04 0.75 0.86
15 B1 260 249 5.14 0.00 0.75 0.86
16 B2 3181 3051 24.93 59.53 0.75 0.86
17 B2 3013 2890 55.29 0.61 0.75 0.86
18 B2 1488 1427 10.16 0.98 0.75 0.86
19 B2 1439 1380 2.68 1.34 0.75 0.86
20 B2 1189 1141 98.01 0.67 0.75 0.86
21 B2 1112 1066 35.62 1.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17572.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 16851.7 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/aug-cc-pVDZ
ABC
1.26209 0.33452 0.29455

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-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 1.210 -0.846
H7 -0.899 1.210 -0.846
H8 -0.899 -1.210 -0.846
H9 0.899 -1.210 -0.846

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.42331.42332.03852.03852.09412.09412.09412.0941
C21.42332.34131.09793.27581.10661.10662.62502.6250
C31.42332.34133.27581.09792.62502.62501.10661.1066
H42.03851.09793.27584.06851.79871.79873.61673.6167
H52.03853.27581.09794.06853.61673.61671.79871.7987
H62.09411.10662.62501.79873.61671.79833.01502.4200
H72.09411.10662.62501.79873.61671.79832.42003.0150
H82.09412.62501.10663.61671.79873.01502.42001.7983
H92.09412.62501.10663.61671.79872.42003.01501.7983

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 107.200 O1 C2 H6 111.110
O1 C2 H7 111.110 O1 C3 H5 107.200
O1 C3 H8 111.110 O1 C3 H9 111.110
C2 O1 C3 110.669 H4 C2 H6 109.351
H4 C2 H7 109.351 H5 C3 H8 109.351
H5 C3 H9 109.351 H6 C2 H7 108.687
H8 C3 H9 108.687
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability