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

using model chemistry: CISD/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 CISD/6-31G**
 hartrees
Energy at 0K-154.529814
Energy at 298.15K-154.536566
Nuclear repulsion energy84.359406
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 CISD/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 3270 3001 33.85      
2 A1 3125 2868 52.62      
3 A1 1609 1477 0.07      
4 A1 1580 1450 0.11      
5 A1 1338 1227 8.16      
6 A1 1010 927 34.91      
7 A1 433 397 2.80      
8 A2 3179 2917 0.00      
9 A2 1574 1445 0.00      
10 A2 1222 1121 0.00      
11 A2 212 194 0.00      
12 B1 3177 2915 144.77      
13 B1 1585 1455 7.59      
14 B1 1260 1156 10.15      
15 B1 263 242 7.30      
16 B2 3268 2999 35.93      
17 B2 3113 2856 50.51      
18 B2 1592 1461 10.39      
19 B2 1542 1415 14.93      
20 B2 1286 1180 130.10      
21 B2 1184 1086 20.09      

Unscaled Zero Point Vibrational Energy (zpe) 18410.6 cm-1
Scaled (by 0.9176) Zero Point Vibrational Energy (zpe) 16893.6 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 CISD/6-31G**
ABC
1.32057 0.33851 0.29967

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.589
C2 0.000 1.164 -0.196
C3 0.000 -1.164 -0.196
H4 0.000 2.010 0.481
H5 0.000 -2.010 0.481
H6 0.885 1.218 -0.832
H7 -0.885 1.218 -0.832
H8 -0.885 -1.218 -0.832
H9 0.885 -1.218 -0.832

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40391.40392.01252.01252.07042.07042.07042.0704
C21.40392.32821.08303.24501.09131.09132.61962.6196
C31.40392.32823.24501.08302.61962.61961.09131.0913
H42.01251.08303.24504.01911.77041.77043.59513.5951
H52.01253.24501.08304.01913.59513.59511.77041.7704
H62.07041.09132.61961.77043.59511.76963.01092.4360
H72.07041.09132.61961.77043.59511.76962.43603.0109
H82.07042.61961.09133.59511.77043.01092.43601.7696
H92.07042.61961.09133.59511.77042.43603.01091.7696

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 107.334 O1 C2 H6 111.529
O1 C2 H7 111.529 O1 C3 H5 107.334
O1 C3 H8 111.529 O1 C3 H9 111.529
C2 O1 C3 112.028 H4 C2 H6 109.026
H4 C2 H7 109.026 H5 C3 H8 109.026
H5 C3 H9 109.026 H6 C2 H7 108.342
H8 C3 H9 108.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability