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	hartrees
Energy at 0K	-231.564605
Energy at 298.15K	-231.555631
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3742	86.51
2	A	3639	3521	468.37
3	A	3122	3020	15.30
4	A	3120	3018	17.88
5	A	3036	2938	0.15
6	A	3032	2933	96.62
7	A	2991	2894	67.85
8	A	2983	2886	46.25
9	A	1648	1594	45.12
10	A	1513	1463	3.37
11	A	1497	1448	12.09
12	A	1494	1445	14.57
13	A	1489	1440	0.68
14	A	1484	1436	0.14
15	A	1461	1414	1.11
16	A	1271	1230	6.98
17	A	1193	1154	6.23
18	A	1186	1148	76.38
19	A	1162	1125	0.07
20	A	1109	1073	67.46
21	A	926	896	54.10
22	A	632	611	53.30
23	A	414	401	7.22
24	A	336	325	78.86
25	A	240	232	11.94
26	A	197	191	0.02
27	A	149	144	2.42
28	A	126	122	100.90
29	A	42	41	5.28
30	A	39	38	6.97

Atom	x (Å)	y (Å)	z (Å)
H1	1.490	-0.001	-0.049
O2	2.441	-0.001	0.152
O3	-0.396	-0.000	-0.282
C4	-1.093	1.183	0.070
C5	-1.095	-1.182	0.070
H6	2.883	0.000	-0.700
H7	-1.270	1.230	1.150
H8	-0.473	2.025	-0.227
H9	-2.055	1.240	-0.451
H10	-0.476	-2.025	-0.228
H11	-1.271	-1.229	1.150
H12	-2.057	-1.237	-0.450

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9716	1.9011	2.8446	2.8451	1.5375	3.2520	2.8269	3.7775	2.8281	3.2520	3.7780
O2	0.9716		2.8703	3.7279	3.7290	0.9607	4.0351	3.5689	4.7024	3.5713	4.0356	4.7035
O3	1.9011	2.8703		1.4178	1.4178	3.3062	2.0806	2.0276	2.0775	2.0276	2.0806	2.0775
C4	2.8446	3.7279	1.4178		2.3655	4.2197	1.0951	1.0874	1.0950	3.2809	2.6492	2.6565
C5	2.8451	3.7290	1.4178	2.3655		4.2213	2.6488	3.2809	2.6569	1.0874	1.0951	1.0950
H6	1.5375	0.9607	3.3062	4.2197	4.2213		4.7105	3.9482	5.0974	3.9514	4.7114	5.0991
H7	3.2520	4.0351	2.0806	1.0951	2.6488	4.7105		1.7789	1.7825	3.6231	2.4595	3.0438
H8	2.8269	3.5689	2.0276	1.0874	3.2809	3.9482	1.7789		1.7804	4.0507	3.6231	3.6335
H9	3.7775	4.7024	2.0775	1.0950	2.6569	5.0974	1.7825	1.7804		3.6335	3.0451	2.4767
H10	2.8281	3.5713	2.0276	3.2809	1.0874	3.9514	3.6231	4.0507	3.6335		1.7789	1.7804
H11	3.2520	4.0356	2.0806	2.6492	1.0951	4.7114	2.4595	3.6231	3.0451	1.7789		1.7824
H12	3.7780	4.7035	2.0775	2.6565	1.0950	5.0991	3.0438	3.6335	2.4767	1.7804	1.7824

Number	Element	Mulliken
1	H	0.336
2	O	-0.422
3	O	-0.446
4	C	-0.572
5	C	-0.572
6	H	0.138
7	H	0.256
8	H	0.267
9	H	0.246
10	H	0.267
11	H	0.256
12	H	0.246

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

using model chemistry: B3LYP_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
	-2.763	0.002	-1.022	2.946
CHELPG
AIM
ESP

<r²>	138.828
(<r²>)^1/2	11.783

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

using model chemistry: B3LYP_cp/aug-cc-pVTZ

States and conformations

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