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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-154.515545
Energy at 298.15K-154.522282
HF Energy-154.063376
Nuclear repulsion energy83.876308
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=FULL/6-31G*
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 3218 3032 25.79 79.80 0.39 0.56
2 A1 3059 2882 47.77 190.03 0.03 0.06
3 A1 1583 1491 0.33 23.48 0.75 0.85
4 A1 1546 1457 0.00 11.97 0.72 0.84
5 A1 1300 1225 3.94 4.88 0.61 0.76
6 A1 974 918 34.08 9.27 0.38 0.55
7 A1 428 403 2.96 0.44 0.01 0.02
8 A2 3123 2942 0.00 10.63 0.75 0.86
9 A2 1548 1459 0.00 38.55 0.75 0.86
10 A2 1196 1127 0.00 9.20 0.75 0.86
11 A2 222 210 0.00 0.21 0.75 0.86
12 B1 3117 2937 126.21 87.46 0.75 0.86
13 B1 1559 1469 10.20 0.54 0.75 0.86
14 B1 1230 1159 6.34 3.98 0.75 0.86
15 B1 270 254 7.16 0.08 0.75 0.86
16 B2 3217 3031 26.08 67.38 0.75 0.86
17 B2 3051 2875 46.40 0.29 0.75 0.86
18 B2 1566 1475 11.79 2.64 0.75 0.86
19 B2 1512 1424 8.85 9.50 0.75 0.86
20 B2 1240 1168 104.15 0.01 0.75 0.86
21 B2 1155 1088 26.69 5.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 18057.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 17013.4 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=FULL/6-31G*
ABC
1.28568 0.33732 0.29744

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.600
C2 0.000 1.166 -0.200
C3 0.000 -1.166 -0.200
H4 0.000 2.018 0.480
H5 0.000 -2.018 0.480
H6 0.892 1.214 -0.841
H7 -0.892 1.214 -0.841
H8 -0.892 -1.214 -0.841
H9 0.892 -1.214 -0.841

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.41381.41382.02142.02142.08452.08452.08452.0845
C21.41382.33161.09023.25551.09911.09912.62132.6213
C31.41382.33163.25551.09022.62132.62131.09911.0991
H42.02141.09023.25554.03571.78471.78473.60383.6038
H52.02143.25551.09024.03573.60383.60381.78471.7847
H62.08451.09912.62131.78473.60381.78343.01332.4289
H72.08451.09912.62131.78473.60381.78342.42893.0133
H82.08452.62131.09913.60381.78473.01332.42891.7834
H92.08452.62131.09913.60381.78472.42893.01331.7834

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 106.947 O1 C2 H6 111.487
O1 C2 H7 111.487 O1 C3 H5 106.947
O1 C3 H8 111.487 O1 C3 H9 111.487
C2 O1 C3 111.091 H4 C2 H6 109.210
H4 C2 H7 109.210 H5 C3 H8 109.210
H5 C3 H9 109.210 H6 C2 H7 108.453
H8 C3 H9 108.453
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability