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	hartrees
Energy at 0K	-230.191131
Energy at 298.15K	-230.182214
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4225	3827	142.30
2	A	4083	3699	263.97
3	A	3256	2950	29.50
4	A	3254	2948	36.93
5	A	3181	2882	124.65
6	A	3180	2881	0.30
7	A	3140	2845	70.00
8	A	3127	2833	51.44
9	A	1772	1605	72.19
10	A	1637	1483	1.56
11	A	1625	1472	2.94
12	A	1622	1470	12.87
13	A	1621	1468	10.75
14	A	1611	1459	0.01
15	A	1590	1440	4.71
16	A	1395	1264	13.88
17	A	1329	1204	149.29
18	A	1305	1183	11.06
19	A	1268	1149	0.01
20	A	1218	1103	57.83
21	A	1027	930	55.69
22	A	578	524	88.07
23	A	443	401	5.85
24	A	307	278	85.23
25	A	253	230	13.51
26	A	197	178	0.00
27	A	127	115	1.30
28	A	112	101	118.13
29	A	38	35	6.44
30	A	33	30	6.60

Atom	x (Å)	y (Å)	z (Å)
H1	1.614	-0.011	0.029
O2	2.554	-0.006	0.130
O3	-0.420	-0.003	-0.186
C4	-1.127	1.175	0.044
C5	-1.150	-1.166	0.045
H6	2.912	-0.014	-0.738
H7	-1.465	1.234	1.075
H8	-0.465	2.003	-0.156
H9	-1.991	1.246	-0.611
H10	-0.505	-2.007	-0.155
H11	-1.489	-1.218	1.076
H12	-2.016	-1.220	-0.610

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9452	2.0459	2.9871	2.9961	1.5074	3.4826	2.9008	3.8714	2.9171	3.4903	3.8790
O2	0.9452		2.9911	3.8669	3.8827	0.9393	4.3109	3.6375	4.7721	3.6667	4.3253	4.7859
O3	2.0459	2.9911		1.3925	1.3924	3.3778	2.0523	2.0066	2.0512	2.0066	2.0523	2.0512
C4	2.9871	3.8669	1.3925		2.3403	4.2828	1.0863	1.0794	1.0864	3.2483	2.6308	2.6367
C5	2.9961	3.8827	1.3924	2.3403		4.2945	2.6303	3.2483	2.6370	1.0795	1.0863	1.0864
H6	1.5074	0.9393	3.3778	4.2828	4.2945		4.8996	3.9766	5.0640	3.9985	4.9098	5.0748
H7	3.4826	4.3109	2.0523	1.0863	2.6303	4.8996		1.7622	1.7661	3.5975	2.4526	3.0274
H8	2.9008	3.6375	2.0066	1.0794	3.2483	3.9766	1.7622		1.7633	4.0107	3.5975	3.6058
H9	3.8714	4.7721	2.0512	1.0864	2.6370	5.0640	1.7661	1.7633		3.6058	3.0286	2.4666
H10	2.9171	3.6667	2.0066	3.2483	1.0795	3.9985	3.5975	4.0107	3.6058		1.7622	1.7632
H11	3.4903	4.3253	2.0523	2.6308	1.0863	4.9098	2.4526	3.5975	3.0286	1.7622		1.7661
H12	3.8790	4.7859	2.0512	2.6367	1.0864	5.0748	3.0274	3.6058	2.4666	1.7632	1.7661

Number	Element	Mulliken
1	H	0.360
2	O	-0.466
3	O	-0.816
4	C	0.351
5	C	0.352
6	H	0.124
7	H	0.016
8	H	0.022
9	H	0.011
10	H	0.021
11	H	0.016
12	H	0.011

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

using model chemistry: HF_cp/6-311+G(3df,2pd)

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
	-2.908	-0.007	-1.212	3.151
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: HF_cp/6-311+G(3df,2pd)

States and conformations

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