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	hartrees
Energy at 0K	-231.440622
Energy at 298.15K	-231.431909
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3659	67.86
2	A	3654	3509	214.95
3	A	3165	3039	9.45
4	A	3144	3019	26.83
5	A	3057	2936	36.00
6	A	3051	2929	89.95
7	A	3010	2891	65.18
8	A	2998	2879	47.60
9	A	1735	1666	70.84
10	A	1547	1485	0.64
11	A	1528	1467	13.00
12	A	1523	1463	10.85
13	A	1514	1454	2.35
14	A	1510	1450	1.45
15	A	1482	1423	5.08
16	A	1283	1233	3.07
17	A	1213	1165	55.66
18	A	1208	1160	47.55
19	A	1175	1129	0.04
20	A	1129	1084	50.55
21	A	948	911	48.75
22	A	656	630	201.84
23	A	419	402	3.44
24	A	293	281	77.47
25	A	254	244	28.27
26	A	222	213	3.53
27	A	182	175	92.71
28	A	168	162	5.26
29	A	99	95	10.11
30	A	48	46	2.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.442	-0.517	0.111
O2	2.393	-0.302	0.139
O3	-0.419	-0.147	-0.214
C4	-0.468	1.250	0.027
C5	-1.639	-0.803	0.069
H6	2.681	-0.448	-0.774
H7	-0.775	1.467	1.062
H8	0.545	1.625	-0.131
H9	-1.168	1.748	-0.661
H10	-1.493	-1.866	-0.141
H11	-1.927	-0.680	1.125
H12	-2.455	-0.421	-0.563

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9756	1.9247	2.6036	3.0946	1.5247	3.1230	2.3353	3.5409	3.2393	3.5221	3.9558
O2	0.9756		2.8378	3.2565	4.0638	0.9684	3.7435	2.6834	4.1855	4.1978	4.4475	4.8996
O3	1.9247	2.8378		1.4192	1.4144	3.1640	2.0881	2.0190	2.0861	2.0277	2.0866	2.0838
C4	2.6036	3.2565	1.4192		2.3645	3.6661	1.1006	1.0914	1.1004	3.2844	2.6574	2.6624
C5	3.0946	4.0638	1.4144	2.3645		4.4160	2.6238	3.2722	2.6951	1.0928	1.1010	1.1008
H6	1.5247	0.9684	3.1640	3.6661	4.4160		4.3564	3.0452	4.4324	4.4531	4.9897	5.1400
H7	3.1230	3.7435	2.0881	1.1006	2.6238	4.3564		1.7859	1.7891	3.6145	2.4375	3.0041
H8	2.3353	2.6834	2.0190	1.0914	3.2722	3.0452	1.7859		1.7969	4.0418	3.6060	3.6564
H9	3.5409	4.1855	2.0861	1.1004	2.6951	4.4324	1.7891	1.7969		3.6651	3.1082	2.5235
H10	3.2393	4.1978	2.0277	3.2844	1.0928	4.4531	3.6145	4.0418	3.6651		1.7876	1.7866
H11	3.5221	4.4475	2.0866	2.6574	1.1010	4.9897	2.4375	3.6060	3.1082	1.7876		1.7876
H12	3.9558	4.8996	2.0838	2.6624	1.1008	5.1400	3.0041	3.6564	2.5235	1.7866	1.7876

Number	Element	Mulliken
1	H	0.414
2	O	-0.819
3	O	-0.463
4	C	-0.209
5	C	-0.196
6	H	0.376
7	H	0.139
8	H	0.179
9	H	0.137
10	H	0.164
11	H	0.140
12	H	0.138

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

using model chemistry: B3LYP_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
	-2.778	0.102	-1.136	3.003
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: B3LYP_cp/6-31G*

States and conformations

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