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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-154.562213
Energy at 298.15K-154.568899
HF Energy-154.077316
Nuclear repulsion energy83.773572
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 MP2/6-31+G**
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 3241 3049 21.79 86.89 0.41 0.58
2 A1 3076 2893 63.51 234.50 0.02 0.04
3 A1 1563 1470 1.16 13.15 0.72 0.84
4 A1 1527 1436 0.19 4.85 0.67 0.80
5 A1 1289 1213 6.12 2.44 0.59 0.75
6 A1 956 899 39.61 9.77 0.25 0.40
7 A1 418 393 2.43 0.67 0.09 0.17
8 A2 3148 2961 0.00 14.52 0.75 0.86
9 A2 1530 1439 0.00 22.94 0.75 0.86
10 A2 1182 1112 0.00 4.98 0.75 0.86
11 A2 205 192 0.00 0.32 0.75 0.86
12 B1 3141 2955 119.55 106.37 0.75 0.86
13 B1 1541 1450 11.62 0.06 0.75 0.86
14 B1 1214 1142 9.97 0.79 0.75 0.86
15 B1 257 242 7.27 0.06 0.75 0.86
16 B2 3241 3048 25.13 65.74 0.75 0.86
17 B2 3069 2886 58.29 0.44 0.75 0.86
18 B2 1549 1457 10.95 0.97 0.75 0.86
19 B2 1496 1408 6.09 6.16 0.75 0.86
20 B2 1223 1151 105.20 0.20 0.75 0.86
21 B2 1140 1073 30.95 4.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 18003.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 16934.1 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 MP2/6-31+G**
ABC
1.28907 0.33512 0.29584

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.600
C2 0.000 1.172 -0.201
C3 0.000 -1.172 -0.201
H4 0.000 2.019 0.479
H5 0.000 -2.019 0.479
H6 0.891 1.214 -0.836
H7 -0.891 1.214 -0.836
H8 -0.891 -1.214 -0.836
H9 0.891 -1.214 -0.836

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.41901.41902.02252.02252.08042.08042.08042.0804
C21.41902.34351.08643.26241.09511.09512.62432.6243
C31.41902.34353.26241.08642.62432.62431.09511.0951
H42.02251.08643.26244.03791.78131.78133.60193.6019
H52.02253.26241.08644.03793.60193.60191.78131.7813
H62.08041.09512.62431.78133.60191.78153.01072.4271
H72.08041.09512.62431.78133.60191.78152.42713.0107
H82.08042.62431.09513.60191.78133.01072.42711.7815
H92.08042.62431.09513.60191.78132.42713.01071.7815

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 106.913 O1 C2 H6 111.034
O1 C2 H7 111.034 O1 C3 H5 106.913
O1 C3 H8 111.034 O1 C3 H9 111.034
C2 O1 C3 111.331 H4 C2 H6 109.484
H4 C2 H7 109.484 H5 C3 H8 109.484
H5 C3 H9 109.484 H6 C2 H7 108.861
H8 C3 H9 108.861
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability