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	hartrees
Energy at 0K	-231.175426
Energy at 298.15K	-231.183530
HF Energy	-231.175426
Nuclear repulsion energy	135.099825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3689	74.34
2	A	3709	3525	241.52
3	A	3190	3032	7.89
4	A	3174	3016	23.25
5	A	3088	2934	22.01
6	A	3080	2927	91.61
7	A	3031	2880	59.47
8	A	3020	2869	46.87
9	A	1744	1658	75.01
10	A	1547	1470	1.33
11	A	1527	1451	14.96
12	A	1523	1447	13.69
13	A	1514	1439	2.90
14	A	1510	1434	1.29
15	A	1481	1408	2.20
16	A	1289	1225	4.07
17	A	1240	1178	121.28
18	A	1215	1154	6.69
19	A	1180	1122	0.06
20	A	1147	1090	21.89
21	A	984	935	49.83
22	A	663	630	207.71
23	A	423	402	3.42
24	A	298	284	76.75
25	A	259	246	30.81
26	A	225	213	3.26
27	A	182	173	92.67
28	A	172	163	11.97
29	A	101	96	11.05
30	A	47	45	2.43

Atom	x (Å)	y (Å)	z (Å)
H1	1.423	-0.514	0.110
O2	2.371	-0.298	0.140
O3	-0.416	-0.148	-0.228
C4	-0.461	1.237	0.028
C5	-1.626	-0.793	0.074
H6	2.665	-0.454	-0.765
H7	-0.746	1.441	1.071
H8	0.547	1.619	-0.146
H9	-1.176	1.741	-0.638
H10	-1.495	-1.855	-0.148
H11	-1.891	-0.677	1.136
H12	-2.452	-0.398	-0.537

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9725	1.9055	2.5732	3.0623	1.5200	3.0747	2.3197	3.5217	3.2220	3.4734	3.9307
O2	0.9725		2.8152	3.2231	4.0282	0.9644	3.6892	2.6615	4.1651	4.1777	4.3934	4.8715
O3	1.9055	2.8152		1.4087	1.4043	3.1419	2.0790	2.0132	2.0770	2.0211	2.0778	2.0747
C4	2.5732	3.2231	1.4087		2.3406	3.6411	1.1005	1.0915	1.1002	3.2644	2.6332	2.6376
C5	3.0623	4.0282	1.4043	2.3406		4.3850	2.5999	3.2532	2.6702	1.0925	1.1008	1.1006
H6	1.5200	0.9644	3.1419	3.6411	4.3850		4.3126	3.0274	4.4258	4.4324	4.9415	5.1221
H7	3.0747	3.6892	2.0790	1.1005	2.5999	4.3126		1.7844	1.7881	3.5929	2.4085	2.9799
H8	2.3197	2.6615	2.0132	1.0915	3.2532	3.0274	1.7844		1.7962	4.0288	3.5853	3.6349
H9	3.5217	4.1651	2.0770	1.1002	2.6702	4.4258	1.7881	1.7962		3.6429	3.0831	2.4928
H10	3.2220	4.1777	2.0211	3.2644	1.0925	4.4324	3.5929	4.0288	3.6429		1.7867	1.7855
H11	3.4734	4.3934	2.0778	2.6332	1.1008	4.9415	2.4085	3.5853	3.0831	1.7867		1.7865
H12	3.9307	4.8715	2.0747	2.6376	1.1006	5.1221	2.9799	3.6349	2.4928	1.7855	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	103.394	H1	O3	C4	100.805
H1	O3	C5	134.860	O2	H1	O3	154.625
O3	C4	H7	111.315	O3	C4	H8	106.573
O3	C4	H9	111.169	O3	C5	H10	107.429
O3	C5	H11	111.508	O3	C5	H12	111.268
C4	O3	C5	112.626	H7	C4	H8	108.991
H7	C4	H9	108.684	H8	C4	H9	110.076
H10	C5	H11	109.092	H10	C5	H12	109.004
H11	C5	H12	108.489

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

using model chemistry: PBE1PBE/6-31G*

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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Number	Element	Mulliken
1	H	0.430
2	O	-0.847
3	O	-0.472
4	C	-0.280
5	C	-0.267
6	H	0.391
7	H	0.162
8	H	0.205
9	H	0.161
10	H	0.190
11	H	0.164
12	H	0.162

	x	y	z	Total
	-2.763	0.079	-1.128	2.986
CHELPG
AIM
ESP

	x	y	z
x	5.324	0.180	-0.131
y	0.180	4.743	0.031
z	-0.131	0.031	4.357

<r²>	133.449
(<r²>)^1/2	11.552

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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