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

using model chemistry: MP2/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/cc-pVTZ
 hartrees
Energy at 0K-154.724567
Energy at 298.15K-154.731276
HF Energy-154.126142
Nuclear repulsion energy84.244452
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/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 3182 3021 20.70 89.48 0.35 0.52
2 A1 3027 2874 53.53 273.19 0.02 0.04
3 A1 1538 1460 2.09 10.79 0.75 0.85
4 A1 1502 1426 0.05 3.51 0.75 0.85
5 A1 1279 1215 6.11 1.48 0.48 0.65
6 A1 970 921 33.60 7.88 0.38 0.55
7 A1 419 398 2.38 0.50 0.05 0.09
8 A2 3091 2934 0.00 14.32 0.75 0.86
9 A2 1503 1427 0.00 18.19 0.75 0.86
10 A2 1178 1119 0.00 2.86 0.75 0.86
11 A2 210 199 0.00 0.20 0.75 0.86
12 B1 3083 2928 113.14 94.80 0.75 0.86
13 B1 1513 1436 12.53 0.00 0.75 0.86
14 B1 1209 1148 7.88 0.96 0.75 0.86
15 B1 262 249 5.18 0.01 0.75 0.86
16 B2 3181 3020 24.48 65.24 0.75 0.86
17 B2 3020 2867 49.31 0.40 0.75 0.86
18 B2 1520 1443 11.56 2.18 0.75 0.86
19 B2 1467 1393 4.02 2.76 0.75 0.86
20 B2 1220 1159 109.18 0.45 0.75 0.86
21 B2 1138 1081 25.26 2.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17754.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 16858.3 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/cc-pVTZ
ABC
1.28872 0.34154 0.30056

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.602
C2 0.000 1.158 -0.199
C3 0.000 -1.158 -0.199
H4 0.000 2.017 0.465
H5 0.000 -2.017 0.465
H6 0.888 1.200 -0.839
H7 -0.888 1.200 -0.839
H8 -0.888 -1.200 -0.839
H9 0.888 -1.200 -0.839

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40841.40842.02172.02172.07502.07502.07502.0750
C21.40842.31571.08583.24351.09471.09472.59952.5995
C31.40842.31573.24351.08582.59952.59951.09471.0947
H42.02171.08583.24354.03401.77581.77583.58293.5829
H52.02173.24351.08584.03403.58293.58291.77581.7758
H62.07501.09472.59951.77583.58291.77512.98552.4005
H72.07501.09472.59951.77583.58291.77512.40052.9855
H82.07502.59951.09473.58291.77582.98552.40051.7751
H92.07502.59951.09473.58291.77582.40052.98551.7751

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 107.597 O1 C2 H6 111.370
O1 C2 H7 111.370 O1 C3 H5 107.597
O1 C3 H8 111.370 O1 C3 H9 111.370
C2 O1 C3 110.592 H4 C2 H6 109.059
H4 C2 H7 109.059 H5 C3 H8 109.059
H5 C3 H9 109.059 H6 C2 H7 108.339
H8 C3 H9 108.339
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability