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	hartrees
Energy at 0K	-231.075047
Energy at 298.15K	-231.066143
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3907	3723	107.99
2	A	3637	3466	448.70
3	A	3188	3038	13.43
4	A	3188	3038	13.76
5	A	3116	2969	0.09
6	A	3109	2963	69.27
7	A	3040	2897	47.05
8	A	3037	2894	38.47
9	A	1650	1572	41.32
10	A	1532	1459	6.65
11	A	1518	1447	17.74
12	A	1517	1446	9.43
13	A	1506	1436	0.11
14	A	1499	1428	0.23
15	A	1470	1400	1.26
16	A	1277	1217	6.80
17	A	1207	1150	6.02
18	A	1200	1143	84.03
19	A	1175	1120	0.00
20	A	1124	1071	47.48
21	A	944	899	42.61
22	A	660	629	46.98
23	A	420	400	20.19
24	A	376	358	88.10
25	A	269	257	27.60
26	A	197	187	0.03
27	A	176	168	3.91
28	A	108	103	96.90
29	A	42	40	16.33
30	A	40	38	16.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.495	-0.000	-0.513
C2	0.963	1.169	0.142
C3	0.966	-1.168	0.142
H4	0.576	-2.023	-0.402
H5	0.610	-1.203	1.176
H6	0.572	2.023	-0.402
H7	2.056	1.200	0.136
H8	0.607	1.203	1.176
H9	2.058	-1.197	0.136
O10	-2.228	-0.001	0.173
H11	-1.345	-0.001	-0.233
H12	-2.838	-0.001	-0.570

	O1	C2	C3	H4	H5	H6	H7	H8	H9	O10	H11	H12
O1		1.4199	1.4199	2.0277	2.0764	2.0277	2.0734	2.0764	2.0734	2.8079	1.8603	3.3333
C2	1.4199		2.3374	3.2615	2.6111	1.0860	1.0930	1.0934	2.6071	3.3995	2.6145	4.0407
C3	1.4199	2.3374		1.0860	1.0934	3.2615	2.6071	2.6112	1.0930	3.4009	2.6157	4.0422
H4	2.0277	3.2615	1.0860		1.7789	4.0463	3.5873	3.5913	1.7806	3.5048	2.7941	3.9715
H5	2.0764	2.6111	1.0934	1.7789		3.5913	2.9905	2.4054	1.7828	3.2417	2.6927	4.0474
H6	2.0277	1.0860	3.2615	4.0463	3.5913		1.7806	1.7788	3.5873	3.5025	2.7923	3.9690
H7	2.0734	1.0930	2.6071	3.5873	2.9905	1.7806		1.7828	2.3968	4.4495	3.6251	5.0885
H8	2.0764	1.0934	2.6112	3.5913	2.4054	1.7788	1.7828		2.9907	3.2400	2.6915	4.0457
H9	2.0734	2.6071	1.0930	1.7806	1.7828	3.5873	2.3968	2.9907		4.4507	3.6259	5.0897
O10	2.8079	3.3995	3.4009	3.5048	3.2417	3.5025	4.4495	3.2400	4.4507		0.9724	0.9605
H11	1.8603	2.6145	2.6157	2.7941	2.6927	2.7923	3.6251	2.6915	3.6259	0.9724		1.5310
H12	3.3333	4.0407	4.0422	3.9715	4.0474	3.9690	5.0885	4.0457	5.0897	0.9605	1.5310

Number	Element	Mulliken
1	O	-0.476
2	C	-0.800
3	C	-0.801
4	H	0.368
5	H	0.327
6	H	0.368
7	H	0.339
8	H	0.327
9	H	0.339
10	O	-0.532
11	H	0.349
12	H	0.191

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

using model chemistry: MP2_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
	1.996	0.001	-0.602	2.085
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: MP2_cp/aug-cc-pVTZ

States and conformations

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