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	hartrees
Energy at 0K	-231.151992
Energy at 298.15K	-231.159750
Nuclear repulsion energy	83.237897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3656	48.19
2	A	3501	3451	325.40
3	A	3081	3037	20.79
4	A	3080	3036	22.73
5	A	2981	2938	0.02
6	A	2975	2932	121.87
7	A	2932	2890	60.40
8	A	2921	2879	51.47
9	A	1710	1686	49.22
10	A	1499	1478	1.33
11	A	1477	1456	15.05
12	A	1468	1447	13.34
13	A	1465	1444	1.27
14	A	1458	1437	0.02
15	A	1433	1412	4.41
16	A	1239	1221	3.85
17	A	1172	1155	3.35
18	A	1165	1148	91.21
19	A	1135	1119	0.00
20	A	1101	1085	38.49
21	A	930	916	44.24
22	A	608	599	81.70
23	A	410	404	8.44
24	A	336	332	90.91
25	A	259	256	22.39
26	A	216	213	0.07
27	A	159	157	2.42
28	A	108	107	107.79
29	A	37	37	9.50
30	A	31	31	8.10

Atom	x (Å)	y (Å)	z (Å)
H1	1.456	-0.001	-0.077
O2	2.411	-0.000	0.170
O3	-0.450	-0.000	-0.410
C4	-1.059	1.176	0.107
C5	-1.061	-1.176	0.107
H6	2.857	-0.001	-0.698
H7	-0.986	1.224	1.213
H8	-0.523	2.034	-0.326
H9	-2.130	1.234	-0.179
H10	-0.525	-2.035	-0.326
H11	-0.988	-1.224	1.213
H12	-2.131	-1.233	-0.179

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9861	1.9351	2.7834	2.7839	1.5323	3.0221	2.8496	3.7945	2.8504	3.0225	3.7949
O2	0.9861		2.9191	3.6648	3.6656	0.9759	3.7590	3.6046	4.7189	3.6061	3.7598	4.7195
O3	1.9351	2.9191		1.4220	1.4220	3.3198	2.1029	2.0376	2.0977	2.0376	2.1029	2.0977
C4	2.7834	3.6648	1.4220		2.3517	4.1681	1.1100	1.1009	1.1098	3.2835	2.6436	2.6519
C5	2.7839	3.6656	1.4220	2.3517		4.1687	2.6436	3.2835	2.6519	1.1009	1.1100	1.1098
H6	1.5323	0.9759	3.3198	4.1681	4.1687		4.4641	3.9631	5.1643	3.9642	4.4647	5.1648
H7	3.0221	3.7590	2.1029	1.1100	2.6436	4.4641		1.8003	1.8018	3.6334	2.4478	3.0470
H8	2.8496	3.6046	2.0376	1.1009	3.2835	3.9631	1.8003		1.8016	4.0690	3.6334	3.6446
H9	3.7945	4.7189	2.0977	1.1098	2.6519	5.1643	1.8018	1.8016		3.6446	3.0471	2.4667
H10	2.8504	3.6061	2.0376	3.2835	1.1009	3.9642	3.6334	4.0690	3.6446		1.8004	1.8016
H11	3.0225	3.7598	2.1029	2.6436	1.1100	4.4647	2.4478	3.6334	3.0471	1.8004		1.8018
H12	3.7949	4.7195	2.0977	2.6519	1.1098	5.1648	3.0470	3.6446	2.4667	1.8016	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	102.696	H1	O3	C4	111.094
H1	O3	C5	111.124	O2	H1	O3	175.377
O3	C4	H7	111.715	O3	C4	H8	107.047
O3	C4	H9	111.299	O3	C5	H10	107.047
O3	C5	H11	111.715	O3	C5	H12	111.299
C4	O3	C5	111.568	H7	C4	H8	109.037
H7	C4	H9	108.526	H8	C4	H9	109.164
H10	C5	H11	109.037	H10	C5	H12	109.164
H11	C5	H12	108.525

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

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.405
4	C	-0.249
5	C	-0.249
6	H	0.000
7	H	0.140
8	H	0.172
9	H	0.142
10	H	0.171
11	H	0.139
12	H	0.139

	x	y	z	Total
	-2.649	-0.000	-0.994	2.830
CHELPG
AIM
ESP

	x	y	z
x	4.007	0.485	0.001
y	0.485	4.499	-0.030
z	0.001	-0.030	3.734

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

States and conformations

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