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	hartrees
Energy at 0K	-231.274335
Energy at 298.15K	-231.265338
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3727	70.08
2	A	3499	3460	532.65
3	A	3059	3025	13.20
4	A	3058	3024	14.80
5	A	2969	2936	0.10
6	A	2962	2929	95.76
7	A	2919	2886	70.10
8	A	2911	2879	48.38
9	A	1612	1594	40.25
10	A	1458	1442	3.72
11	A	1441	1425	13.05
12	A	1435	1419	15.87
13	A	1429	1413	0.35
14	A	1427	1411	0.15
15	A	1403	1388	0.27
16	A	1224	1210	5.68
17	A	1149	1136	4.56
18	A	1142	1129	75.83
19	A	1120	1107	0.07
20	A	1079	1067	49.25
21	A	908	898	52.46
22	A	631	624	43.32
23	A	402	397	7.07
24	A	331	327	67.55
25	A	238	235	12.44
26	A	200	198	0.00
27	A	153	152	2.68
28	A	108	107	88.53
29	A	39	39	5.97
30	A	32	32	7.63

Atom	x (Å)	y (Å)	z (Å)
H1	-1.461	-0.020	-0.002
O2	-2.430	-0.025	0.155
O3	0.387	-0.008	-0.300
C4	1.125	-1.165	0.075
C5	1.050	1.196	0.073
H6	-2.817	-0.019	-0.733
H7	1.286	-1.201	1.167
H8	0.536	-2.038	-0.231
H9	2.106	-1.188	-0.431
H10	0.408	2.028	-0.236
H11	1.208	1.243	1.165
H12	2.028	1.279	-0.433

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9819	1.8716	2.8291	2.7910	1.5410	3.2104	2.8479	3.7775	2.7825	3.1750	3.7482
O2	0.9819		2.8536	3.7344	3.6892	0.9690	4.0273	3.6055	4.7193	3.5244	3.9831	4.6824
O3	1.8716	2.8536		1.4233	1.4238	3.2330	2.0940	2.0365	2.0894	2.0369	2.0942	2.0901
C4	2.8291	3.7344	1.4233		2.3622	4.1842	1.1045	1.0960	1.1042	3.2878	2.6450	2.6553
C5	2.7910	3.6892	1.4238	2.3622		4.1330	2.6447	3.2879	2.6554	1.0961	1.1046	1.1043
H6	1.5410	0.9690	3.2330	4.1842	4.1330		4.6740	3.9461	5.0688	3.8519	4.6258	5.0252
H7	3.2104	4.0273	2.0940	1.1045	2.6447	4.6740		1.7943	1.7966	3.6283	2.4449	3.0431
H8	2.8479	3.6055	2.0365	1.0960	3.2879	3.9461	1.7943		1.7958	4.0677	3.6283	3.6425
H9	3.7775	4.7193	2.0894	1.1042	2.6554	5.0688	1.7966	1.7958		3.6423	3.0442	2.4687
H10	2.7825	3.5244	2.0369	3.2878	1.0961	3.8519	3.6283	4.0677	3.6423		1.7943	1.7961
H11	3.1750	3.9831	2.0942	2.6450	1.1046	4.6258	2.4449	3.6283	3.0442	1.7943		1.7967
H12	3.7482	4.6824	2.0901	2.6553	1.1043	5.0252	3.0431	3.6425	2.4687	1.7961	1.7967

Number	Element	Mulliken
1	H	0.311
2	O	-0.403
3	O	-0.389
4	C	-0.550
5	C	-0.545
6	H	0.130
7	H	0.243
8	H	0.248
9	H	0.233
10	H	0.248
11	H	0.240
12	H	0.232

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

using model chemistry: PBEPBEultrafine_cp/aug-cc-pVTZ

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
	2.828	0.057	-0.967	2.989
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/aug-cc-pVTZ

States and conformations

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