return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-154.632376
Energy at 298.15K-154.639088
HF Energy-154.121922
Nuclear repulsion energy84.112491
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/TZVP
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 3198 3031 23.41 88.68 0.36 0.53
2 A1 3039 2881 60.08 266.64 0.03 0.05
3 A1 1553 1472 0.52 9.70 0.75 0.86
4 A1 1521 1442 0.67 9.80 0.75 0.86
5 A1 1296 1229 5.56 3.34 0.62 0.76
6 A1 968 917 38.63 8.51 0.42 0.59
7 A1 427 405 1.90 0.49 0.04 0.08
8 A2 3102 2940 0.00 13.13 0.75 0.86
9 A2 1499 1421 0.00 27.82 0.75 0.86
10 A2 1180 1119 0.00 9.10 0.75 0.86
11 A2 201 190 0.00 0.62 0.75 0.86
12 B1 3096 2934 125.21 96.89 0.75 0.86
13 B1 1510 1432 10.99 0.05 0.75 0.86
14 B1 1223 1159 8.73 2.15 0.75 0.86
15 B1 267 253 6.75 0.12 0.75 0.86
16 B2 3197 3031 27.95 66.62 0.75 0.86
17 B2 3030 2872 49.90 0.17 0.75 0.86
18 B2 1526 1446 11.75 2.55 0.75 0.86
19 B2 1497 1419 5.51 4.73 0.75 0.86
20 B2 1227 1163 99.25 0.03 0.75 0.86
21 B2 1146 1087 35.83 5.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17850.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 16920.8 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/TZVP
ABC
1.28674 0.34010 0.29952

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.602
C2 0.000 1.161 -0.200
C3 0.000 -1.161 -0.200
H4 0.000 2.018 0.469
H5 0.000 -2.018 0.469
H6 0.890 1.203 -0.838
H7 -0.890 1.203 -0.838
H8 -0.890 -1.203 -0.838
H9 0.890 -1.203 -0.838

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.41071.41072.02232.02232.07732.07732.07732.0773
C21.41072.32121.08713.24801.09621.09622.60542.6054
C31.41072.32123.24801.08712.60542.60541.09621.0962
H42.02231.08713.24804.03571.77871.77873.58843.5884
H52.02233.24801.08714.03573.58843.58841.77871.7787
H62.07731.09622.60541.77873.58841.77992.99332.4066
H72.07731.09622.60541.77873.58841.77992.40662.9933
H82.07732.60541.09623.58841.77872.99332.40661.7799
H92.07732.60541.09623.58841.77872.40662.99331.7799

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 107.409 O1 C2 H6 111.296
O1 C2 H7 111.296 O1 C3 H5 107.409
O1 C3 H8 111.296 O1 C3 H9 111.296
C2 O1 C3 110.715 H4 C2 H6 109.117
H4 C2 H7 109.117 H5 C3 H8 109.117
H5 C3 H9 109.117 H6 C2 H7 108.561
H8 C3 H9 108.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability