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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-154.549083
Energy at 298.15K-154.555785
HF Energy-154.062618
Nuclear repulsion energy83.576132
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 3151 3032        
2 A1 3004 2890        
3 A1 1560 1501        
4 A1 1525 1467        
5 A1 1288 1239        
6 A1 962 926        
7 A1 427 410        
8 A2 3052 2937        
9 A2 1524 1467        
10 A2 1177 1133        
11 A2 215 207        
12 B1 3049 2933        
13 B1 1535 1477        
14 B1 1215 1169        
15 B1 262 252        
16 B2 3150 3030        
17 B2 2993 2879        
18 B2 1543 1485        
19 B2 1490 1434        
20 B2 1223 1176        
21 B2 1137 1094        

Unscaled Zero Point Vibrational Energy (zpe) 17741.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 17069.0 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
1.27789 0.33479 0.29536

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 0.601
C2 0.000 1.170 -0.200
C3 0.000 -1.170 -0.200
H4 0.000 2.025 0.484
H5 0.000 -2.025 0.484
H6 0.896 1.219 -0.843
H7 -0.896 1.219 -0.843
H8 -0.896 -1.219 -0.843
H9 0.896 -1.219 -0.843

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.41821.41822.02852.02852.09172.09172.09172.0917
C21.41822.34021.09493.26761.10391.10392.63152.6315
C31.41822.34023.26761.09492.63152.63151.10391.1039
H42.02851.09493.26764.05031.79261.79263.61793.6179
H52.02853.26761.09494.05033.61793.61791.79261.7926
H62.09171.10392.63151.79263.61791.79143.02562.4383
H72.09171.10392.63151.79263.61791.79142.43833.0256
H82.09172.63151.10393.61791.79263.02562.43831.7914
H92.09172.63151.10393.61791.79262.43833.02561.7914

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 106.940 O1 C2 H6 111.464
O1 C2 H7 111.464 O1 C3 H5 106.940
O1 C3 H8 111.464 O1 C3 H9 111.464
C2 O1 C3 111.193 H4 C2 H6 109.229
H4 C2 H7 109.229 H5 C3 H8 109.229
H5 C3 H9 109.229 H6 C2 H7 108.471
H8 C3 H9 108.471
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability