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

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-154.790196
Energy at 298.15K-154.796888
HF Energy-154.128902
Nuclear repulsion energy84.364323
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 MP2=FULL/aug-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 3178 3024 14.70 91.01 0.30 0.46
2 A1 3038 2891 57.55 316.96 0.01 0.03
3 A1 1542 1467 3.39 5.93 0.74 0.85
4 A1 1503 1430 0.06 1.37 0.74 0.85
5 A1 1281 1219 6.36 0.43 0.60 0.75
6 A1 965 918 36.18 8.92 0.23 0.38
7 A1 421 400 2.44 0.86 0.13 0.23
8 A2 3088 2938 0.00 13.93 0.75 0.86
9 A2 1517 1443 0.00 10.63 0.75 0.86
10 A2 1182 1125 0.00 1.29 0.75 0.86
11 A2 198 189 0.00 0.14 0.75 0.86
12 B1 3081 2931 97.98 90.37 0.75 0.86
13 B1 1528 1454 14.62 0.04 0.75 0.86
14 B1 1213 1154 6.92 0.02 0.75 0.86
15 B1 259 246 5.05 0.00 0.75 0.86
16 B2 3176 3022 23.65 56.61 0.75 0.86
17 B2 3033 2885 49.82 1.06 0.75 0.86
18 B2 1525 1451 10.74 0.91 0.75 0.86
19 B2 1471 1399 2.34 1.23 0.75 0.86
20 B2 1221 1161 104.99 0.70 0.75 0.86
21 B2 1139 1084 31.89 1.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17778.2 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 16914.2 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 MP2=FULL/aug-cc-pVTZ
ABC
1.29614 0.34195 0.30125

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.600
C2 0.000 1.158 -0.199
C3 0.000 -1.158 -0.199
H4 0.000 2.014 0.467
H5 0.000 -2.014 0.467
H6 0.887 1.197 -0.836
H7 -0.887 1.197 -0.836
H8 -0.887 -1.197 -0.836
H9 0.887 -1.197 -0.836

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40671.40672.01812.01812.06872.06872.06872.0687
C21.40672.31581.08423.24071.09261.09262.59552.5955
C31.40672.31583.24071.08422.59552.59551.09261.0926
H42.01811.08423.24074.02741.77501.77503.57633.5763
H52.01813.24071.08424.02743.57633.57631.77501.7750
H62.06871.09262.59551.77503.57631.77432.97952.3935
H72.06871.09262.59551.77503.57631.77432.39352.9795
H82.06872.59551.09263.57631.77502.97952.39351.7743
H92.06872.59551.09263.57631.77502.39352.97951.7743

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 107.523 O1 C2 H6 111.106
O1 C2 H7 111.106 O1 C3 H5 107.523
O1 C3 H8 111.106 O1 C3 H9 111.106
C2 O1 C3 110.805 H4 C2 H6 109.249
H4 C2 H7 109.249 H5 C3 H8 109.249
H5 C3 H9 109.249 H6 C2 H7 108.575
H8 C3 H9 108.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability