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

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-154.539843
Energy at 298.15K-154.546574
HF Energy-154.063579
Nuclear repulsion energy83.946173
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 MP3=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 3204 3006 27.03      
2 A1 3058 2870 46.60      
3 A1 1579 1482 0.62      
4 A1 1548 1453 0.01      
5 A1 1311 1230 5.25      
6 A1 991 930 33.73      
7 A1 433 407 3.06      
8 A2 3112 2920 0.00      
9 A2 1545 1450 0.00      
10 A2 1198 1124 0.00      
11 A2 215 201 0.00      
12 B1 3108 2916 126.79      
13 B1 1556 1460 10.63      
14 B1 1234 1158 7.10      
15 B1 265 248 7.42      
16 B2 3203 3005 29.62      
17 B2 3049 2861 41.78      
18 B2 1562 1466 12.17      
19 B2 1514 1421 7.35      
20 B2 1258 1181 112.53      
21 B2 1161 1089 17.95      

Unscaled Zero Point Vibrational Energy (zpe) 18052.1 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 16938.3 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 MP3=FULL/6-31G*
ABC
1.29546 0.33698 0.29775

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.166 -0.196
C3 0.000 -1.166 -0.196
H4 0.000 2.015 0.490
H5 0.000 -2.015 0.490
H6 0.892 1.225 -0.838
H7 -0.892 1.225 -0.838
H8 -0.892 -1.225 -0.838
H9 0.892 -1.225 -0.838

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40591.40592.01792.01792.08262.08262.08262.0826
C21.40592.33121.09173.25401.10081.10082.63152.6315
C31.40592.33123.25401.09172.63152.63151.10081.1008
H42.01791.09173.25404.03071.78391.78393.61393.6139
H52.01793.25401.09174.03073.61393.61391.78391.7839
H62.08261.10082.63151.78393.61391.78423.03142.4507
H72.08261.10082.63151.78393.61391.78422.45073.0314
H82.08262.63151.10083.61391.78393.03142.45071.7842
H92.08262.63151.10083.61391.78392.45073.03141.7842

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 107.116 O1 C2 H6 111.788
O1 C2 H7 111.788 O1 C3 H5 107.116
O1 C3 H8 111.788 O1 C3 H9 111.788
C2 O1 C3 112.007 H4 C2 H6 108.905
H4 C2 H7 108.905 H5 C3 H8 108.905
H5 C3 H9 108.905 H6 C2 H7 108.268
H8 C3 H9 108.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability