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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-152.279478
Energy at 298.15K-152.286142
HF Energy-152.130796
Nuclear repulsion energy81.995883
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/STO-3G
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 3520 3129 5.68 32.25 0.62 0.76
2 A1 3311 2943 8.22 67.73 0.01 0.03
3 A1 1731 1538 0.06 26.53 0.75 0.85
4 A1 1662 1477 0.04 5.31 0.75 0.85
5 A1 1367 1215 0.18 3.91 0.60 0.75
6 A1 1026 912 2.05 8.74 0.31 0.47
7 A1 476 423 0.67 0.48 0.12 0.22
8 A2 3468 3083 0.00 5.65 0.75 0.86
9 A2 1706 1517 0.00 31.36 0.75 0.86
10 A2 1221 1085 0.00 4.92 0.75 0.86
11 A2 239 212 0.00 0.02 0.75 0.86
12 B1 3464 3079 28.29 38.17 0.75 0.86
13 B1 1706 1516 3.60 2.60 0.75 0.86
14 B1 1239 1102 7.91 2.89 0.75 0.86
15 B1 280 249 3.05 0.01 0.75 0.86
16 B2 3519 3128 0.55 28.29 0.75 0.86
17 B2 3312 2944 16.08 0.38 0.75 0.86
18 B2 1729 1537 5.04 0.25 0.75 0.86
19 B2 1627 1446 23.79 6.19 0.75 0.86
20 B2 1299 1155 14.12 1.97 0.75 0.86
21 B2 1200 1067 0.04 2.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 19550.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 17378.1 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/STO-3G
ABC
1.16248 0.33127 0.28638

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.652
C2 0.000 1.174 -0.217
C3 0.000 -1.174 -0.217
H4 0.000 2.066 0.440
H5 0.000 -2.066 0.440
H6 0.900 1.217 -0.872
H7 -0.900 1.217 -0.872
H8 -0.900 -1.217 -0.872
H9 0.900 -1.217 -0.872

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.46041.46042.07652.07652.14732.14732.14732.1473
C21.46042.34721.10833.30541.11331.11332.63652.6365
C31.46042.34723.30541.10832.63652.63651.11331.1133
H42.07651.10833.30544.13141.80331.80333.64763.6476
H52.07653.30541.10834.13143.64763.64761.80331.8033
H62.14731.11332.63651.80333.64761.79913.02622.4334
H72.14731.11332.63651.80333.64761.79912.43343.0262
H82.14732.63651.11333.64761.80333.02622.43341.7991
H92.14732.63651.11333.64761.80332.43343.02621.7991

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 107.078 O1 C2 H6 112.394
O1 C2 H7 112.394 O1 C3 H5 107.078
O1 C3 H8 112.394 O1 C3 H9 112.394
C2 O1 C3 106.955 H4 C2 H6 108.527
H4 C2 H7 108.527 H5 C3 H8 108.527
H5 C3 H9 108.527 H6 C2 H7 107.801
H8 C3 H9 107.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability