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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-154.534078
Energy at 298.15K-154.540796
HF Energy-154.063213
Nuclear repulsion energy83.775700
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 CCD/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 3178 3008 28.46      
2 A1 3035 2872 46.47      
3 A1 1570 1486 0.47      
4 A1 1539 1457 0.01      
5 A1 1302 1233 5.07      
6 A1 983 931 33.31      
7 A1 431 408 3.05      
8 A2 3088 2923 0.00      
9 A2 1536 1454 0.00      
10 A2 1190 1126 0.00      
11 A2 213 201 0.00      
12 B1 3085 2920 127.75      
13 B1 1547 1464 9.91      
14 B1 1227 1161 7.07      
15 B1 263 249 7.50      
16 B2 3176 3007 30.51      
17 B2 3025 2863 43.38      
18 B2 1553 1470 11.78      
19 B2 1505 1425 8.26      
20 B2 1250 1183 112.24      
21 B2 1154 1092 18.03      

Unscaled Zero Point Vibrational Energy (zpe) 17925.1 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 16966.1 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 CCD/6-31G*
ABC
1.29098 0.33550 0.29650

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.590
C2 0.000 1.169 -0.196
C3 0.000 -1.169 -0.196
H4 0.000 2.019 0.492
H5 0.000 -2.019 0.492
H6 0.894 1.230 -0.839
H7 -0.894 1.230 -0.839
H8 -0.894 -1.230 -0.839
H9 0.894 -1.230 -0.839

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40831.40832.02152.02152.08682.08682.08682.0868
C21.40832.33711.09393.26101.10301.10302.63922.6392
C31.40832.33713.26101.09392.63922.63921.10301.1030
H42.02151.09393.26104.03811.78721.78723.62313.6231
H52.02153.26101.09394.03813.62313.62311.78721.7872
H62.08681.10302.63921.78723.62311.78773.04082.4598
H72.08681.10302.63921.78723.62311.78772.45983.0408
H82.08682.63921.10303.62311.78723.04082.45981.7877
H92.08682.63921.10303.62311.78722.45983.04081.7877

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 107.106 O1 C2 H6 111.819
O1 C2 H7 111.819 O1 C3 H5 107.106
O1 C3 H8 111.819 O1 C3 H9 111.819
C2 O1 C3 112.145 H4 C2 H6 108.877
H4 C2 H7 108.877 H5 C3 H8 108.877
H5 C3 H9 108.877 H6 C2 H7 108.268
H8 C3 H9 108.268
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability