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	hartrees
Energy at 0K	-228.805063
Energy at 298.15K	-228.796625
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3537	63.31
2	A	3735	3382	266.88
3	A	3334	3019	3.59
4	A	3297	2986	28.97
5	A	3237	2932	91.40
6	A	3233	2927	27.83
7	A	3190	2889	47.61
8	A	3182	2881	29.92
9	A	1842	1668	93.36
10	A	1698	1538	1.05
11	A	1691	1531	9.89
12	A	1683	1524	13.51
13	A	1673	1515	3.72
14	A	1644	1489	2.69
15	A	1604	1453	6.63
16	A	1370	1241	1.17
17	A	1290	1168	25.65
18	A	1287	1165	76.03
19	A	1258	1140	0.04
20	A	1183	1071	65.86
21	A	965	874	30.63
22	A	822	745	341.33
23	A	429	389	10.99
24	A	384	347	124.06
25	A	286	259	41.62
26	A	227	206	4.71
27	A	219	198	86.47
28	A	204	184	28.66
29	A	130	118	18.04
30	A	67	61	6.40

Atom	x (Å)	y (Å)	z (Å)
H1	1.361	-0.565	0.139
O2	2.311	-0.357	0.112
O3	-0.398	-0.177	-0.078
C4	-0.325	1.261	0.002
C5	-1.720	-0.728	0.024
H6	2.631	-0.557	-0.777
H7	-0.768	1.621	0.924
H8	0.726	1.491	-0.015
H9	-0.831	1.720	-0.840
H10	-1.620	-1.800	-0.040
H11	-2.180	-0.463	0.969
H12	-2.350	-0.376	-0.786

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9731	1.8141	2.4889	3.0867	1.5659	3.1504	2.1573	3.3143	3.2316	3.6379	3.8288
O2	0.9731		2.7217	3.0949	4.0485	0.9662	3.7483	2.4379	3.8852	4.1904	4.5729	4.7466
O3	1.8141	2.7217		1.4420	1.4353	3.1316	2.0911	2.0129	2.0900	2.0323	2.0862	2.0856
C4	2.4889	3.0949	1.4420		2.4292	3.5563	1.0844	1.0766	1.0843	3.3243	2.7109	2.7200
C5	3.0867	4.0485	1.4353	2.4292		4.4266	2.6895	3.3030	2.7439	1.0790	1.0845	1.0846
H6	1.5659	0.9662	3.1316	3.5563	4.4266		4.3802	2.8986	4.1440	4.4899	5.1184	4.9839
H7	3.1504	3.7483	2.0911	1.0844	2.6895	4.3802		1.7695	1.7679	3.6552	2.5179	3.0679
H8	2.1573	2.4379	2.0129	1.0766	3.3030	2.8986	1.7695		1.7774	4.0426	3.6380	3.6802
H9	3.3143	3.8852	2.0900	1.0843	2.7439	4.1440	1.7679	1.7774		3.6958	3.1402	2.5889
H10	3.2316	4.1904	2.0323	3.3243	1.0790	4.4899	3.6552	4.0426	3.6958		1.7661	1.7662
H11	3.6379	4.5729	2.0862	2.7109	1.0845	5.1184	2.5179	3.6380	3.1402	1.7661		1.7655
H12	3.8288	4.7466	2.0856	2.7200	1.0846	4.9839	3.0679	3.6802	2.5889	1.7662	1.7655

Number	Element	Mulliken
1	H	0.416
2	O	-0.791
3	O	-0.668
4	C	-0.280
5	C	-0.248
6	H	0.348
7	H	0.188
8	H	0.249
9	H	0.185
10	H	0.221
11	H	0.191
12	H	0.188

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

using model chemistry: HF_cp/3-21G

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
	-3.415	0.311	-1.479	3.734
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>	131.820
(<r²>)^1/2	11.481

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

using model chemistry: HF_cp/3-21G

States and conformations

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