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	hartrees
Energy at 0K	-231.273084
Energy at 298.15K	-231.264080
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3744	71.66
2	A	3513	3490	499.05
3	A	3058	3038	12.31
4	A	3057	3037	14.76
5	A	2965	2946	0.05
6	A	2958	2938	96.99
7	A	2916	2897	72.55
8	A	2908	2889	49.60
9	A	1609	1598	40.89
10	A	1459	1449	3.07
11	A	1442	1432	13.58
12	A	1436	1426	15.14
13	A	1429	1420	0.34
14	A	1427	1418	0.05
15	A	1404	1395	0.31
16	A	1225	1217	5.58
17	A	1148	1141	5.78
18	A	1143	1136	78.02
19	A	1120	1113	0.01
20	A	1081	1074	48.32
21	A	910	905	54.40
22	A	628	624	44.69
23	A	404	401	5.73
24	A	322	320	73.14
25	A	237	235	7.55
26	A	205	204	0.06
27	A	149	148	2.46
28	A	117	116	90.46
29	A	36	36	5.91
30	A	30	29	3.88

Atom	x (Å)	y (Å)	z (Å)
H1	1.502	-0.056	0.025
O2	2.477	-0.032	0.137
O3	-0.361	-0.018	-0.187
C4	-1.048	1.208	0.039
C5	-1.187	-1.151	0.048
H6	2.825	-0.119	-0.763
H7	-1.432	1.263	1.074
H8	-0.327	2.017	-0.122
H9	-1.894	1.323	-0.662
H10	-0.574	-2.042	-0.128
H11	-1.558	-1.165	1.089
H12	-2.053	-1.160	-0.639

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9816	1.8751	2.8456	2.9038	1.5411	3.3834	2.7679	3.7284	2.8773	3.4243	3.7807
O2	0.9816		2.8561	3.7375	3.8321	0.9692	4.2230	3.4821	4.6448	3.6631	4.2976	4.7316
O3	1.8751	2.8561		1.4229	1.4225	3.2387	2.0925	2.0361	2.0907	2.0368	2.0924	2.0906
C4	2.8456	3.7375	1.4229		2.3631	4.1714	1.1048	1.0962	1.1047	3.2888	2.6439	2.6601
C5	2.9038	3.8321	1.4225	2.3631		4.2213	2.6348	3.2876	2.6691	1.0962	1.1047	1.1047
H6	1.5411	0.9692	3.2387	4.1714	4.2213		4.8378	3.8605	4.9346	3.9563	4.8717	4.9886
H7	3.3834	4.2230	2.0925	1.1048	2.6348	4.8378		1.7946	1.7970	3.6208	2.4314	3.0317
H8	2.7679	3.4821	2.0361	1.0962	3.2876	3.8605	1.7946		1.7969	4.0671	3.6205	3.6526
H9	3.7284	4.6448	2.0907	1.1047	2.6691	4.9346	1.7970	1.7969		3.6539	3.0603	2.4883
H10	2.8773	3.6631	2.0368	3.2888	1.0962	3.9563	3.6208	4.0671	3.6539		1.7948	1.7957
H11	3.4243	4.2976	2.0924	2.6439	1.1047	4.8717	2.4314	3.6205	3.0603	1.7948		1.7967
H12	3.7807	4.7316	2.0906	2.6601	1.1047	4.9886	3.0317	3.6526	2.4883	1.7957	1.7967

Number	Element	Mulliken
1	H	0.299
2	O	-0.401
3	O	-0.368
4	C	-0.554
5	C	-0.556
6	H	0.134
7	H	0.235
8	H	0.254
9	H	0.235
10	H	0.249
11	H	0.238
12	H	0.236

All results from a given calculation for H₂OCH₃OCH₃ (water dimethylether dimer)

using model chemistry: PBEPBE_cp/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-2.969	-0.069	-1.127	3.177
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OCH3 (water dimethylether dimer)

using model chemistry: PBEPBE_cp/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OCH₃OCH₃ (water dimethylether dimer)