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	hartrees
Energy at 0K	-229.863645
Energy at 298.15K	-229.855786
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3395	3364	27.75
2	A	3124	3096	235.38
3	A	3068	3040	19.51
4	A	3041	3013	1.25
5	A	2991	2964	50.25
6	A	2974	2947	67.70
7	A	2929	2902	81.77
8	A	2920	2893	42.66
9	A	1692	1677	69.00
10	A	1542	1528	3.15
11	A	1535	1521	7.45
12	A	1515	1501	19.02
13	A	1498	1484	7.57
14	A	1458	1445	8.02
15	A	1423	1410	10.23
16	A	1227	1216	2.07
17	A	1146	1135	2.61
18	A	1123	1113	34.62
19	A	1115	1105	0.46
20	A	1047	1038	55.90
21	A	917	909	223.42
22	A	862	854	128.68
23	A	419	416	2.80
24	A	398	395	65.71
25	A	367	364	91.79
26	A	277	275	44.70
27	A	251	249	0.56
28	A	232	230	5.37
29	A	175	173	15.60
30	A	68	68	3.56

Atom	x (Å)	y (Å)	z (Å)
H1	1.260	-0.681	0.162
O2	2.243	-0.403	0.132
O3	-0.390	-0.232	-0.139
C4	-0.173	1.220	0.011
C5	-1.793	-0.603	0.044
H6	2.449	-0.457	-0.853
H7	-0.598	1.596	0.963
H8	0.928	1.278	0.030
H9	-0.613	1.785	-0.833
H10	-1.838	-1.699	-0.054
H11	-2.168	-0.306	1.044
H12	-2.440	-0.139	-0.728

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		1.0224	1.7366	2.3854	3.0555	1.5802	3.0464	1.9914	3.2527	3.2674	3.5594	3.8433
O2	1.0224		2.6527	2.9129	4.0414	1.0078	3.5721	2.1363	3.7248	4.2855	4.5057	4.7680
O3	1.7366	2.6527		1.4751	1.4622	2.9366	2.1449	2.0112	2.1439	2.0630	2.1373	2.1341
C4	2.3854	2.9129	1.4751		2.4386	3.2303	1.1085	1.1031	1.1074	3.3607	2.7158	2.7439
C5	3.0555	4.0414	1.4622	2.4386		4.3381	2.6667	3.3077	2.8040	1.1011	1.1094	1.1087
H6	1.5802	1.0078	2.9366	3.2303	4.3381		4.0989	2.4702	3.7950	4.5343	4.9945	4.9007
H7	3.0464	3.5721	2.1449	1.1085	2.6667	4.0989		1.8171	1.8067	3.6650	2.4682	3.0435
H8	1.9914	2.1363	2.0112	1.1031	3.3077	2.4702	1.8171		1.8379	4.0643	3.6230	3.7313
H9	3.2527	3.7248	2.1439	1.1074	2.8040	3.7950	1.8067	1.8379		3.7740	3.2118	2.6546
H10	3.2674	4.2855	2.0630	3.3607	1.1011	4.5343	3.6650	4.0643	3.7740		1.8044	1.8027
H11	3.5594	4.5057	2.1373	2.7158	1.1094	4.9945	2.4682	3.6230	3.2118	1.8044		1.8005
H12	3.8433	4.7680	2.1341	2.7439	1.1087	4.9007	3.0435	3.7313	2.6546	1.8027	1.8005

Number	Element	Mulliken
1	H	0.337
2	O	-0.644
3	O	-0.445
4	C	-0.413
5	C	-0.370
6	H	0.303
7	H	0.192
8	H	0.229
9	H	0.191
10	H	0.224
11	H	0.198
12	H	0.198

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

using model chemistry: PBEPBEultrafine_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
	-2.875	0.247	-1.253	3.146
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/3-21G

States and conformations

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