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	hartrees
Energy at 0K	-231.193856
Energy at 298.15K	-231.185073
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3750	77.96
2	A	3491	3452	557.75
3	A	3085	3050	14.97
4	A	3084	3049	15.63
5	A	2995	2961	0.03
6	A	2988	2954	100.08
7	A	2935	2901	70.80
8	A	2926	2893	55.31
9	A	1597	1579	41.33
10	A	1466	1449	5.31
11	A	1447	1431	15.15
12	A	1444	1428	19.54
13	A	1435	1419	0.88
14	A	1434	1417	0.12
15	A	1411	1395	0.71
16	A	1225	1211	5.07
17	A	1154	1141	3.72
18	A	1147	1134	80.07
19	A	1123	1110	0.02
20	A	1083	1071	48.85
21	A	909	898	52.04
22	A	686	678	67.24
23	A	406	401	18.68
24	A	370	366	93.29
25	A	255	252	27.97
26	A	200	198	0.23
27	A	172	171	2.30
28	A	117	116	121.41
29	A	56	56	12.98
30	A	50	49	18.42

Atom	x (Å)	y (Å)	z (Å)
H1	-1.389	-0.006	-0.121
O2	-2.332	-0.003	0.171
O3	0.431	-0.001	-0.417
C4	1.037	-1.183	0.110
C5	1.025	1.187	0.109
H6	-2.852	-0.010	-0.650
H7	0.932	-1.229	1.212
H8	0.514	-2.039	-0.340
H9	2.111	-1.226	-0.156
H10	0.494	2.038	-0.341
H11	0.921	1.233	1.211
H12	2.099	1.241	-0.157

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9865	1.8446	2.7062	2.7028	1.5558	2.9429	2.7938	3.7071	2.7876	2.9399	3.7044
O2	0.9865		2.8249	3.5696	3.5621	0.9718	3.6388	3.5362	4.6197	3.5227	3.6314	4.6136
O3	1.8446	2.8249		1.4286	1.4287	3.2918	2.1006	2.0414	2.0953	2.0414	2.1006	2.0953
C4	2.7062	3.5696	1.4286		2.3700	4.1323	1.1080	1.0995	1.1077	3.2973	2.6571	2.6595
C5	2.7028	3.5621	1.4287	2.3700		4.1283	2.6574	3.2973	2.6593	1.0995	1.1079	1.1077
H6	1.5558	0.9718	3.2918	4.1323	4.1283		4.3903	3.9427	5.1339	3.9350	4.3866	5.1304
H7	2.9429	3.6388	2.1006	1.1080	2.6574	4.3903		1.7999	1.8057	3.6436	2.4614	3.0552
H8	2.7938	3.5362	2.0414	1.0995	3.2973	3.9427	1.7999		1.8018	4.0774	3.6436	3.6474
H9	3.7071	4.6197	2.0953	1.1077	2.6593	5.1339	1.8057	1.8018		3.6474	3.0545	2.4665
H10	2.7876	3.5227	2.0414	3.2973	1.0995	3.9350	3.6436	4.0774	3.6474		1.7998	1.8019
H11	2.9399	3.6314	2.1006	2.6571	1.1079	4.3866	2.4614	3.6436	3.0545	1.7998		1.8058
H12	3.7044	4.6136	2.0953	2.6595	1.1077	5.1304	3.0552	3.6474	2.4665	1.8019	1.8058

Number	Element	Mulliken
1	H	0.420
2	O	-0.762
3	O	-0.366
4	C	-0.309
5	C	-0.309
6	H	0.342
7	H	0.163
8	H	0.176
9	H	0.153
10	H	0.177
11	H	0.163
12	H	0.153

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

using model chemistry: PBEPBE_cp/6-31+G**

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
	2.609	-0.009	-1.002	2.795
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/6-31+G**

States and conformations

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