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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-154.598381
Energy at 298.15K-154.605061
HF Energy-154.077332
Nuclear repulsion energy 
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/6-31+G**
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 3208 3032 26.23      
2 A1 3058 2891 65.77      
3 A1 1563 1478 0.67      
4 A1 1531 1448 0.34      
5 A1 1296 1226 7.40      
6 A1 960 908 37.56      
7 A1 420 398 2.36      
8 A2 3115 2945 0.00      
9 A2 1530 1447 0.00      
10 A2 1183 1119 0.00      
11 A2 200 189 0.00      
12 B1 3110 2941 131.61      
13 B1 1540 1456 9.59      
14 B1 1217 1151 11.18      
15 B1 254 240 7.35      
16 B2 3206 3031 31.72      
17 B2 3048 2881 57.29      
18 B2 1550 1465 10.44      
19 B2 1500 1418 8.30      
20 B2 1230 1163 110.12      
21 B2 1142 1079 28.42      

Unscaled Zero Point Vibrational Energy (zpe) 17930.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 16951.7 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/6-31+G**
ABC
1.29430 0.33384 0.29519

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.597
C2 0.000 1.174 -0.200
C3 0.000 -1.174 -0.200
H4 0.000 2.021 0.483
H5 0.000 -2.021 0.483
H6 0.892 1.218 -0.836
H7 -0.892 1.218 -0.836
H8 -0.892 -1.218 -0.836
H9 0.892 -1.218 -0.836

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.41861.41862.02402.02402.08132.08132.08132.0813
C21.41862.34781.08793.26691.09631.09632.63112.6311
C31.41862.34783.26691.08792.63112.63111.09631.0963
H42.02401.08793.26694.04161.78291.78293.60933.6093
H52.02403.26691.08794.04163.60933.60931.78291.7829
H62.08131.09632.63111.78293.60931.78363.01972.4367
H72.08131.09632.63111.78293.60931.78362.43673.0197
H82.08132.63111.09633.60931.78293.01972.43671.7836
H92.08132.63111.09633.60931.78292.43673.01971.7836

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 106.969 O1 C2 H6 111.055
O1 C2 H7 111.055 O1 C3 H5 106.969
O1 C3 H8 111.055 O1 C3 H9 111.055
C2 O1 C3 111.691 H4 C2 H6 109.427
H4 C2 H7 109.427 H5 C3 H8 109.427
H5 C3 H9 109.427 H6 C2 H7 108.874
H8 C3 H9 108.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability