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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-154.599987
Energy at 298.15K-154.606691
HF Energy-154.072717
Nuclear repulsion energy83.774818
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 CCSD(T)/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 3195 3030        
2 A1 3043 2886        
3 A1 1570 1489        
4 A1 1532 1454        
5 A1 1293 1226        
6 A1 964 915        
7 A1 424 402        
8 A2 3097 2938        
9 A2 1533 1454        
10 A2 1182 1121        
11 A2 211 200        
12 B1 3094 2935        
13 B1 1544 1464        
14 B1 1220 1157        
15 B1 260 247        
16 B2 3193 3028        
17 B2 3032 2876        
18 B2 1553 1473        
19 B2 1496 1419        
20 B2 1224 1161        
21 B2 1140 1082        

Unscaled Zero Point Vibrational Energy (zpe) 17899.3 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 16977.5 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 CCSD(T)/6-31G**
ABC
1.28360 0.33618 0.29633

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.602
C2 0.000 1.168 -0.200
C3 0.000 -1.168 -0.200
H4 0.000 2.021 0.477
H5 0.000 -2.021 0.477
H6 0.890 1.217 -0.841
H7 -0.890 1.217 -0.841
H8 -0.890 -1.217 -0.841
H9 0.890 -1.217 -0.841

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.41701.41702.02472.02472.08652.08652.08652.0865
C21.41702.33641.08903.26021.09781.09782.62482.6248
C31.41702.33643.26021.08902.62482.62481.09781.0978
H42.02471.08903.26024.04181.78231.78233.60703.6070
H52.02473.26021.08904.04183.60703.60701.78231.7823
H62.08651.09782.62481.78233.60701.78053.01492.4330
H72.08651.09782.62481.78233.60701.78052.43303.0149
H82.08652.62481.09783.60701.78233.01492.43301.7805
H92.08652.62481.09783.60701.78232.43303.01491.7805

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 107.069 O1 C2 H6 111.503
O1 C2 H7 111.503 O1 C3 H5 107.069
O1 C3 H8 111.503 O1 C3 H9 111.503
C2 O1 C3 111.062 H4 C2 H6 109.176
H4 C2 H7 109.176 H5 C3 H8 109.176
H5 C3 H9 109.176 H6 C2 H7 108.368
H8 C3 H9 108.368
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability