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	hartrees
Energy at 0K	-231.440616
Energy at 298.15K	-231.431908
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3649	67.81
2	A	3653	3500	214.60
3	A	3164	3031	9.47
4	A	3143	3011	26.78
5	A	3057	2928	31.73
6	A	3050	2922	94.21
7	A	3010	2883	65.41
8	A	2998	2872	47.49
9	A	1735	1662	71.32
10	A	1547	1482	0.55
11	A	1528	1464	13.34
12	A	1524	1460	10.48
13	A	1514	1451	2.40
14	A	1511	1447	1.43
15	A	1482	1420	5.16
16	A	1284	1230	3.06
17	A	1213	1162	57.27
18	A	1208	1157	45.84
19	A	1176	1126	0.05
20	A	1129	1082	50.66
21	A	948	908	48.75
22	A	656	629	201.88
23	A	420	402	3.43
24	A	293	281	77.28
25	A	255	244	28.74
26	A	224	214	3.62
27	A	186	178	94.17
28	A	169	162	3.51
29	A	100	96	10.04
30	A	48	46	2.44

Atom	x (Å)	y (Å)	z (Å)
H1	1.442	-0.517	0.114
O2	2.394	-0.301	0.138
O3	-0.418	-0.147	-0.211
C4	-0.469	1.251	0.027
C5	-1.639	-0.804	0.068
H6	2.678	-0.446	-0.776
H7	-0.779	1.470	1.060
H8	0.543	1.627	-0.130
H9	-1.168	1.745	-0.664
H10	-1.491	-1.866	-0.141
H11	-1.931	-0.681	1.123
H12	-2.452	-0.422	-0.568

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9755	1.9243	2.6055	3.0949	1.5245	3.1269	2.3375	3.5415	3.2388	3.5247	3.9551
O2	0.9755		2.8370	3.2584	4.0641	0.9684	3.7486	2.6855	4.1856	4.1971	4.4514	4.8983
O3	1.9243	2.8370		1.4191	1.4144	3.1608	2.0883	2.0189	2.0860	2.0278	2.0867	2.0837
C4	2.6055	3.2584	1.4191		2.3646	3.6647	1.1006	1.0914	1.1004	3.2845	2.6587	2.6615
C5	3.0949	4.0641	1.4144	2.3646		4.4130	2.6252	3.2723	2.6941	1.0928	1.1010	1.1008
H6	1.5245	0.9684	3.1608	3.6647	4.4130		4.3582	3.0448	4.4283	4.4495	4.9902	5.1344
H7	3.1269	3.7486	2.0883	1.1006	2.6252	4.3582		1.7859	1.7891	3.6162	2.4403	3.0044
H8	2.3375	2.6855	2.0189	1.0914	3.2723	3.0448	1.7859		1.7969	4.0420	3.6076	3.6553
H9	3.5415	4.1856	2.0860	1.1004	2.6941	4.4283	1.7891	1.7969		3.6638	3.1085	2.5213
H10	3.2388	4.1971	2.0278	3.2845	1.0928	4.4495	3.6162	4.0420	3.6638		1.7876	1.7866
H11	3.5247	4.4514	2.0867	2.6587	1.1010	4.9902	2.4403	3.6076	3.1085	1.7876		1.7876
H12	3.9551	4.8983	2.0837	2.6615	1.1008	5.1344	3.0044	3.6553	2.5213	1.7866	1.7876

Number	Element	Mulliken
1	H	0.414
2	O	-0.819
3	O	-0.463
4	C	-0.209
5	C	-0.196
6	H	0.376
7	H	0.139
8	H	0.179
9	H	0.137
10	H	0.164
11	H	0.141
12	H	0.138

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

using model chemistry: B3LYPultrafine_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
	-2.788	0.103	-1.140	3.014
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>	135.456
(<r²>)^1/2	11.639

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

using model chemistry: B3LYPultrafine_cp/6-31G*

States and conformations

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