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

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-154.755628
Energy at 298.15K-154.762331
HF Energy-154.126270
Nuclear repulsion energy84.220723
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 QCISD/cc-pVTZ
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 3146 3006 24.26      
2 A1 3007 2874 56.55      
3 A1 1540 1472 1.80      
4 A1 1511 1444 0.01      
5 A1 1292 1235 7.42      
6 A1 979 935 32.57      
7 A1 422 404 2.36      
8 A2 3054 2918 0.00      
9 A2 1505 1438 0.00      
10 A2 1183 1130 0.00      
11 A2 204 195 0.00      
12 B1 3050 2914 125.39      
13 B1 1514 1447 11.06      
14 B1 1217 1162 8.89      
15 B1 256 245 5.41      
16 B2 3144 3004 31.64      
17 B2 2997 2864 47.66      
18 B2 1522 1454 11.49      
19 B2 1477 1411 5.26      
20 B2 1234 1179 116.07      
21 B2 1143 1092 22.94      

Unscaled Zero Point Vibrational Energy (zpe) 17698.7 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 16911.1 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 QCISD/cc-pVTZ
ABC
1.29896 0.33996 0.29999

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.592
C2 0.000 1.160 -0.195
C3 0.000 -1.160 -0.195
H4 0.000 2.016 0.477
H5 0.000 -2.016 0.477
H6 0.888 1.215 -0.836
H7 -0.888 1.215 -0.836
H8 -0.888 -1.215 -0.836
H9 0.888 -1.215 -0.836

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40201.40202.01882.01882.07492.07492.07492.0749
C21.40202.32061.08763.24611.09681.09682.61582.6158
C31.40202.32063.24611.08762.61582.61581.09681.0968
H42.01881.08763.24614.03101.77601.77603.59863.5986
H52.01883.24611.08764.03103.59863.59861.77601.7760
H62.07491.09682.61581.77603.59861.77633.01012.4302
H72.07491.09682.61581.77603.59861.77632.43023.0101
H82.07492.61581.09683.59861.77603.01012.43021.7763
H92.07492.61581.09683.59861.77602.43023.01011.7763

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 107.694 O1 C2 H6 111.687
O1 C2 H7 111.687 O1 C3 H5 107.694
O1 C3 H8 111.687 O1 C3 H9 111.687
C2 O1 C3 111.702 H4 C2 H6 108.780
H4 C2 H7 108.780 H5 C3 H8 108.780
H5 C3 H9 108.780 H6 C2 H7 108.143
H8 C3 H9 108.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability