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	hartrees
Energy at 0K	-231.564606
Energy at 298.15K	-231.555624
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3742	86.31
2	A	3636	3517	473.78
3	A	3121	3019	15.01
4	A	3120	3018	18.48
5	A	3037	2938	0.01
6	A	3032	2933	96.33
7	A	2991	2894	67.38
8	A	2983	2886	46.12
9	A	1646	1593	42.81
10	A	1512	1463	3.56
11	A	1497	1448	11.96
12	A	1494	1445	14.77
13	A	1488	1440	0.70
14	A	1484	1436	0.10
15	A	1461	1414	1.11
16	A	1271	1229	7.02
17	A	1193	1154	5.95
18	A	1186	1147	75.52
19	A	1163	1125	0.03
20	A	1109	1073	68.25
21	A	926	895	53.38
22	A	632	611	51.33
23	A	414	400	7.68
24	A	339	328	82.85
25	A	241	233	13.80
26	A	198	192	0.00
27	A	150	145	2.75
28	A	116	112	101.09
29	A	43	41	6.99
30	A	39	38	7.11

Atom	x (Å)	y (Å)	z (Å)
H1	1.487	-0.001	-0.052
O2	2.437	-0.001	0.153
O3	-0.398	-0.000	-0.289
C4	-1.090	1.183	0.072
C5	-1.093	-1.182	0.072
H6	2.882	-0.003	-0.698
H7	-1.253	1.230	1.154
H8	-0.473	2.025	-0.233
H9	-2.058	1.240	-0.437
H10	-0.478	-2.026	-0.233
H11	-1.257	-1.229	1.154
H12	-2.061	-1.237	-0.436

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9716	1.8999	2.8389	2.8401	1.5376	3.2375	2.8250	3.7758	2.8272	3.2385	3.7768
O2	0.9716		2.8691	3.7210	3.7230	0.9607	4.0167	3.5664	4.7000	3.5702	4.0185	4.7018
O3	1.8999	2.8691		1.4179	1.4179	3.3059	2.0807	2.0277	2.0776	2.0277	2.0807	2.0776
C4	2.8389	3.7210	1.4179		2.3654	4.2165	1.0951	1.0874	1.0951	3.2809	2.6488	2.6567
C5	2.8401	3.7230	1.4179	2.3654		4.2177	2.6487	3.2809	2.6568	1.0874	1.0951	1.0951
H6	1.5376	0.9607	3.3059	4.2165	4.2177		4.6962	3.9479	5.1011	3.9502	4.6972	5.1022
H7	3.2375	4.0167	2.0807	1.0951	2.6487	4.6962		1.7789	1.7825	3.6229	2.4590	3.0443
H8	2.8250	3.5664	2.0277	1.0874	3.2809	3.9479	1.7789		1.7804	4.0508	3.6229	3.6337
H9	3.7758	4.7000	2.0776	1.0951	2.6568	5.1011	1.7825	1.7804		3.6337	3.0445	2.4770
H10	2.8272	3.5702	2.0277	3.2809	1.0874	3.9502	3.6229	4.0508	3.6337		1.7789	1.7804
H11	3.2385	4.0185	2.0807	2.6488	1.0951	4.6972	2.4590	3.6229	3.0445	1.7789		1.7825
H12	3.7768	4.7018	2.0776	2.6567	1.0951	5.1022	3.0443	3.6337	2.4770	1.7804	1.7825

Number	Element	Mulliken
1	H	0.338
2	O	-0.422
3	O	-0.447
4	C	-0.572
5	C	-0.572
6	H	0.137
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: B3LYPultrafine_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
	-2.750	-0.002	-1.011	2.930
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: B3LYPultrafine_cp/aug-cc-pVTZ

States and conformations

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