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	hartrees
Energy at 0K	-231.269197
Energy at 298.15K	-231.260312
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3756	69.98
2	A	3515	3479	529.13
3	A	3063	3032	13.85
4	A	3062	3032	15.37
5	A	2974	2944	0.04
6	A	2967	2937	93.64
7	A	2921	2892	66.40
8	A	2913	2884	48.11
9	A	1617	1601	34.94
10	A	1460	1446	4.98
11	A	1443	1428	12.84
12	A	1437	1423	17.42
13	A	1432	1418	0.39
14	A	1429	1415	0.13
15	A	1407	1393	0.28
16	A	1226	1213	5.60
17	A	1152	1141	4.23
18	A	1143	1131	73.08
19	A	1122	1111	0.08
20	A	1080	1070	51.40
21	A	909	900	49.41
22	A	653	647	47.19
23	A	403	399	11.94
24	A	360	356	78.26
25	A	244	242	17.90
26	A	201	199	0.06
27	A	157	156	3.40
28	A	109	108	96.43
29	A	48	48	8.51
30	A	46	45	9.34

Atom	x (Å)	y (Å)	z (Å)
H1	-1.429	-0.000	-0.093
O2	-2.375	-0.000	0.167
O3	0.424	-0.000	-0.387
C4	1.053	-1.180	0.100
C5	1.053	1.180	0.100
H6	-2.858	-0.000	-0.672
H7	1.026	-1.222	1.203
H8	0.500	-2.034	-0.307
H9	2.104	-1.231	-0.234
H10	0.500	2.034	-0.307
H11	1.025	1.222	1.203
H12	2.104	1.231	-0.234

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9815	1.8756	2.7544	2.7543	1.5420	3.0321	2.8115	3.7436	2.8113	3.0320	3.7435
O2	0.9815		2.8532	3.6259	3.6257	0.9679	3.7588	3.5540	4.6624	3.5536	3.7586	4.6623
O3	1.8756	2.8532		1.4227	1.4227	3.2941	2.0930	2.0372	2.0883	2.0372	2.0930	2.0883
C4	2.7544	3.6259	1.4227		2.3596	4.1570	1.1042	1.0958	1.1041	3.2864	2.6428	2.6510
C5	2.7543	3.6257	1.4227	2.3596		4.1569	2.6429	3.2864	2.6510	1.0958	1.1042	1.1041
H6	1.5420	0.9679	3.2941	4.1570	4.1569		4.4817	3.9430	5.1309	3.9429	4.4816	5.1308
H7	3.0321	3.7588	2.0930	1.1042	2.6429	4.4817		1.7933	1.7968	3.6271	2.4433	3.0403
H8	2.8115	3.5540	2.0372	1.0958	3.2864	3.9430	1.7933		1.7952	4.0684	3.6271	3.6384
H9	3.7436	4.6624	2.0883	1.1041	2.6510	5.1309	1.7968	1.7952		3.6384	3.0403	2.4618
H10	2.8113	3.5536	2.0372	3.2864	1.0958	3.9429	3.6271	4.0684	3.6384		1.7933	1.7952
H11	3.0320	3.7586	2.0930	2.6428	1.1042	4.4816	2.4433	3.6271	3.0403	1.7933		1.7968
H12	3.7435	4.6623	2.0883	2.6510	1.1041	5.1308	3.0403	3.6384	2.4618	1.7952	1.7968

Number	Element	Mulliken
1	H	0.351
2	O	-0.495
3	O	-0.629
4	C	0.207
5	C	0.207
6	H	0.153
7	H	0.037
8	H	0.038
9	H	0.028
10	H	0.038
11	H	0.037
12	H	0.028

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

using model chemistry: PBEPBEultrafine_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
	2.518	-0.000	-0.903	2.675
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: PBEPBEultrafine_cp/6-311+G(3df,2pd)

States and conformations

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