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	hartrees
Energy at 0K	-230.081913
Energy at 298.15K	-230.072789
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4162	3740	133.56
2	A	4035	3626	185.14
3	A	3324	2987	29.33
4	A	3312	2976	42.01
5	A	3241	2912	132.60
6	A	3238	2910	15.99
7	A	3194	2870	63.02
8	A	3181	2858	46.38
9	A	1850	1662	97.12
10	A	1668	1499	0.24
11	A	1652	1484	7.93
12	A	1651	1484	9.06
13	A	1649	1482	2.78
14	A	1639	1473	0.10
15	A	1613	1449	12.89
16	A	1406	1263	12.97
17	A	1342	1205	159.11
18	A	1317	1183	13.05
19	A	1280	1151	0.00
20	A	1230	1105	50.62
21	A	1036	930	56.98
22	A	582	523	177.07
23	A	446	401	5.10
24	A	290	261	80.87
25	A	254	229	40.78
26	A	210	189	0.41
27	A	145	130	30.94
28	A	137	123	99.81
29	A	55	49	9.69
30	A	31	28	2.59

Atom	x (Å)	y (Å)	z (Å)
H1	1.549	-0.348	0.080
O2	2.489	-0.212	0.133
O3	-0.434	-0.097	-0.211
C4	-0.690	1.255	0.034
C5	-1.510	-0.941	0.066
H6	2.815	-0.384	-0.740
H7	-0.968	1.420	1.072
H8	0.219	1.799	-0.178
H9	-1.488	1.623	-0.606
H10	-1.200	-1.952	-0.157
H11	-1.799	-0.880	1.112
H12	-2.372	-0.691	-0.549

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9515	2.0202	2.7544	3.1165	1.5082	3.2320	2.5391	3.6857	3.1914	3.5438	3.9859
O2	0.9515		2.9458	3.5028	4.0663	0.9468	3.9367	3.0487	4.4425	4.0893	4.4494	4.9321
O3	2.0202	2.9458		1.3978	1.3957	3.3037	2.0575	2.0055	2.0558	2.0077	2.0566	2.0548
C4	2.7544	3.5028	1.3978		2.3447	3.9455	1.0872	1.0801	1.0874	3.2532	2.6373	2.6376
C5	3.1165	4.0663	1.3957	2.3447		4.4344	2.6234	3.2494	2.6507	1.0809	1.0874	1.0874
H6	1.5082	0.9468	3.3037	3.9455	4.4344		4.5654	3.4379	4.7500	4.3488	4.9961	5.1988
H7	3.2320	3.9367	2.0575	1.0872	2.6234	4.5654		1.7646	1.7684	3.5966	2.4467	3.0095
H8	2.5391	3.0487	2.0055	1.0801	3.2494	3.4379	1.7646		1.7691	4.0105	3.5941	3.6127
H9	3.6857	4.4425	2.0558	1.0874	2.6507	4.7500	1.7684	1.7691		3.6148	3.0525	2.4778
H10	3.1914	4.0893	2.0077	3.2532	1.0809	4.3488	3.5966	4.0105	3.6148		1.7658	1.7656
H11	3.5438	4.4494	2.0566	2.6373	1.0874	4.9961	2.4467	3.5941	3.0525	1.7658		1.7677
H12	3.9859	4.9321	2.0548	2.6376	1.0874	5.1988	3.0095	3.6127	2.4778	1.7656	1.7677

Number	Element	Mulliken
1	H	0.480
2	O	-0.922
3	O	-0.620
4	C	-0.173
5	C	-0.164
6	H	0.424
7	H	0.151
8	H	0.193
9	H	0.149
10	H	0.181
11	H	0.152
12	H	0.149

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

using model chemistry: HF_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
	-3.022	0.005	-1.189	3.247
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>	140.433
(<r²>)^1/2	11.850

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

using model chemistry: HF_cp/6-31G*

States and conformations

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