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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-154.301075
Energy at 298.15K-154.307669
HF Energy-153.991212
Nuclear repulsion energy81.715583
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 MP2/6-31G
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 3057 27.62 79.69 0.38 0.55
2 A1 3029 2898 46.23 205.60 0.04 0.07
3 A1 1583 1515 0.16 30.18 0.75 0.86
4 A1 1531 1465 0.21 9.71 0.67 0.80
5 A1 1261 1206 0.11 8.63 0.66 0.80
6 A1 858 821 21.49 13.84 0.32 0.48
7 A1 399 382 4.15 0.44 0.05 0.09
8 A2 3095 2961 0.00 11.24 0.75 0.86
9 A2 1554 1487 0.00 44.50 0.75 0.86
10 A2 1161 1111 0.00 15.61 0.75 0.86
11 A2 208 199 0.00 0.21 0.75 0.86
12 B1 3092 2959 138.31 89.73 0.75 0.86
13 B1 1562 1494 11.40 1.22 0.75 0.86
14 B1 1191 1139 5.54 5.43 0.75 0.86
15 B1 232 222 9.33 0.01 0.75 0.86
16 B2 3193 3055 23.30 72.36 0.75 0.86
17 B2 3024 2894 39.90 0.30 0.75 0.86
18 B2 1571 1503 10.83 4.01 0.75 0.86
19 B2 1500 1435 8.46 9.12 0.75 0.86
20 B2 1170 1119 38.87 1.57 0.75 0.86
21 B2 1067 1020 56.13 6.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17737.0 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 16970.7 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 MP2/6-31G
ABC
1.25153 0.31365 0.27761

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.609
C2 0.000 1.217 -0.208
C3 0.000 -1.217 -0.208
H4 0.000 2.049 0.501
H5 0.000 -2.049 0.501
H6 0.897 1.268 -0.845
H7 -0.897 1.268 -0.845
H8 -0.897 -1.268 -0.845
H9 0.897 -1.268 -0.845

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.46561.46562.05192.05192.12732.12732.12732.1273
C21.46562.43441.09263.34221.10181.10182.71772.7177
C31.46562.43443.34221.09262.71772.71771.10181.1018
H42.05191.09263.34224.09811.79631.79633.69013.6901
H52.05193.34221.09264.09813.69013.69011.79631.7963
H62.12731.10182.71771.79633.69011.79463.10632.5354
H72.12731.10182.71771.79633.69011.79462.53543.1063
H82.12732.71771.10183.69011.79633.10632.53541.7946
H92.12732.71771.10183.69011.79632.53543.10631.7946

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 105.737 O1 C2 H6 111.115
O1 C2 H7 111.115 O1 C3 H5 105.737
O1 C3 H8 111.115 O1 C3 H9 111.115
C2 O1 C3 112.306 H4 C2 H6 109.886
H4 C2 H7 109.886 H5 C3 H8 109.886
H5 C3 H9 109.886 H6 C2 H7 109.060
H8 C3 H9 109.060
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability