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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-154.672429
Energy at 298.15K-154.679151
HF Energy-154.107505
Nuclear repulsion energy84.198169
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/6-311G**
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 3190 3026 26.66 90.15 0.37 0.54
2 A1 3032 2876 57.18 243.07 0.03 0.05
3 A1 1548 1468 1.28 12.94 0.75 0.86
4 A1 1515 1437 0.20 10.20 0.75 0.86
5 A1 1289 1222 6.51 2.51 0.52 0.69
6 A1 983 932 35.17 8.32 0.46 0.63
7 A1 426 404 1.98 0.46 0.02 0.05
8 A2 3092 2933 0.00 13.92 0.75 0.86
9 A2 1500 1423 0.00 27.98 0.75 0.86
10 A2 1184 1123 0.00 5.13 0.75 0.86
11 A2 205 195 0.00 0.41 0.75 0.86
12 B1 3086 2928 138.85 101.51 0.75 0.86
13 B1 1510 1432 12.12 0.01 0.75 0.86
14 B1 1221 1159 9.29 1.84 0.75 0.86
15 B1 268 254 6.04 0.04 0.75 0.86
16 B2 3189 3025 28.81 72.33 0.75 0.86
17 B2 3023 2867 52.08 0.61 0.75 0.86
18 B2 1525 1446 13.95 3.17 0.75 0.86
19 B2 1486 1410 5.86 5.96 0.75 0.86
20 B2 1235 1172 108.96 0.27 0.75 0.86
21 B2 1148 1089 22.17 3.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17826.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 16910.4 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/6-311G**
ABC
1.28389 0.34192 0.30090

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.602
C2 0.000 1.156 -0.199
C3 0.000 -1.156 -0.199
H4 0.000 2.016 0.470
H5 0.000 -2.016 0.470
H6 0.892 1.201 -0.841
H7 -0.892 1.201 -0.841
H8 -0.892 -1.201 -0.841
H9 0.892 -1.201 -0.841

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40691.40692.02062.02062.07882.07882.07882.0788
C21.40692.31241.09003.24241.09951.09952.60112.6011
C31.40692.31243.24241.09002.60112.60111.09951.0995
H42.02061.09003.24244.03261.78291.78293.58733.5873
H52.02063.24241.09004.03263.58733.58731.78291.7829
H62.07881.09952.60111.78293.58731.78322.99232.4030
H72.07881.09952.60111.78293.58731.78322.40302.9923
H82.07882.60111.09953.58731.78292.99232.40301.7832
H92.07882.60111.09953.58731.78292.40302.99231.7832

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 107.366 O1 C2 H6 111.492
O1 C2 H7 111.492 O1 C3 H5 107.366
O1 C3 H8 111.492 O1 C3 H9 111.492
C2 O1 C3 110.539 H4 C2 H6 109.031
H4 C2 H7 109.031 H5 C3 H8 109.031
H5 C3 H9 109.031 H6 C2 H7 108.377
H8 C3 H9 108.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability