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	hartrees
Energy at 0K	-231.150834
Energy at 298.15K	-231.142277
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3653	52.84
2	A	3523	3472	222.39
3	A	3094	3050	5.71
4	A	3079	3035	23.13
5	A	2984	2941	28.12
6	A	2973	2930	95.29
7	A	2933	2891	67.55
8	A	2920	2878	53.18
9	A	1702	1678	68.16
10	A	1500	1478	0.87
11	A	1479	1458	15.06
12	A	1472	1451	12.24
13	A	1462	1441	2.67
14	A	1456	1435	2.47
15	A	1429	1408	2.86
16	A	1240	1222	1.53
17	A	1173	1156	37.60
18	A	1167	1150	58.55
19	A	1137	1121	0.09
20	A	1100	1084	37.15
21	A	931	917	45.15
22	A	666	656	208.05
23	A	411	405	2.79
24	A	292	288	66.57
25	A	262	258	38.27
26	A	230	226	4.81
27	A	198	195	79.22
28	A	174	171	1.23
29	A	113	112	10.71
30	A	54	53	1.88

Atom	x (Å)	y (Å)	z (Å)
H1	1.417	-0.553	0.129
O2	2.374	-0.318	0.143
O3	-0.418	-0.160	-0.232
C4	-0.421	1.241	0.029
C5	-1.663	-0.768	0.076
H6	2.631	-0.439	-0.792
H7	-0.722	1.457	1.075
H8	0.614	1.579	-0.126
H9	-1.111	1.776	-0.656
H10	-1.562	-1.843	-0.144
H11	-1.929	-0.638	1.146
H12	-2.483	-0.347	-0.543

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9855	1.9107	2.5702	3.0878	1.5280	3.0837	2.2924	3.5251	3.2579	3.4978	3.9624
O2	0.9855		2.8213	3.2028	4.0625	0.9766	3.6887	2.6021	4.1432	4.2308	4.4297	4.9050
O3	1.9107	2.8213		1.4250	1.4195	3.1125	2.1014	2.0251	2.0994	2.0367	2.1001	2.0965
C4	2.5702	3.2028	1.4250		2.3622	3.5796	1.1097	1.1000	1.1093	3.2921	2.6554	2.6641
C5	3.0878	4.0625	1.4195	2.3622		4.3932	2.6145	3.2764	2.7044	1.1010	1.1103	1.1099
H6	1.5280	0.9766	3.1125	3.5796	4.3932		4.2806	2.9305	4.3503	4.4693	4.9585	5.1209
H7	3.0837	3.6887	2.1014	1.1097	2.6145	4.2806		1.8001	1.8026	3.6164	2.4190	2.9952
H8	2.2924	2.6021	2.0251	1.1000	3.2764	2.9305	1.8001		1.8148	4.0551	3.6053	3.6706
H9	3.5251	4.1432	2.0994	1.1093	2.7044	4.3503	1.8026	1.8148		3.6822	3.1218	2.5304
H10	3.2579	4.2308	2.0367	3.2921	1.1010	4.4693	3.6164	4.0551	3.6822		1.8021	1.8005
H11	3.4978	4.4297	2.1001	2.6554	1.1103	4.9585	2.4190	3.6053	3.1218	1.8021		1.8007
H12	3.9624	4.9050	2.0965	2.6641	1.1099	5.1209	2.9952	3.6706	2.5304	1.8005	1.8007

Number	Element	Mulliken
1	H	0.399
2	O	-0.796
3	O	-0.417
4	C	-0.267
5	C	-0.254
6	H	0.369
7	H	0.150
8	H	0.189
9	H	0.149
10	H	0.176
11	H	0.152
12	H	0.150

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

using model chemistry: PBEPBE_cp/6-31G*

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
	-2.682	0.110	-1.095	2.899
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/6-31G*

States and conformations

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