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	hartrees
Energy at 0K	-231.197015
Energy at 298.15K	-231.204950
Counterpoise corrected energy	-231.195706
CP Energy at 298.15K	-231.203508
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	134.023035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3750	77.53
2	A	3489	3450	560.21
3	A	3085	3049	14.99
4	A	3084	3049	15.56
5	A	2995	2961	0.03
6	A	2988	2954	99.93
7	A	2935	2901	70.86
8	A	2927	2893	55.37
9	A	1597	1579	41.19
10	A	1465	1449	5.36
11	A	1447	1431	15.16
12	A	1445	1428	19.79
13	A	1437	1420	0.69
14	A	1434	1418	0.10
15	A	1411	1395	0.71
16	A	1225	1212	5.01
17	A	1155	1141	3.69
18	A	1146	1133	79.93
19	A	1123	1110	0.03
20	A	1083	1071	48.93
21	A	909	898	52.05
22	A	687	679	67.14
23	A	407	402	18.75
24	A	371	367	92.72
25	A	259	256	28.16
26	A	202	200	0.24
27	A	173	171	2.70
28	A	121	119	123.73
29	A	57	56	13.23
30	A	52	52	16.06

Atom	x (Å)	y (Å)	z (Å)
H1	1.388	-0.002	-0.122
O2	2.330	-0.001	0.171
O3	-0.432	-0.000	-0.418
C4	-1.028	1.186	0.110
C5	-1.032	-1.184	0.110
H6	2.851	-0.003	-0.650
H7	-0.922	1.231	1.212
H8	-0.500	2.039	-0.340
H9	-2.103	1.236	-0.155
H10	-0.506	-2.039	-0.340
H11	-0.926	-1.229	1.212
H12	-2.106	-1.232	-0.154

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9865	1.8435	2.7019	2.7028	1.5559	2.9380	2.7882	3.7036	2.7899	2.9389	3.7044
O2	0.9865		2.8237	3.5621	3.5643	0.9718	3.6299	3.5254	4.6135	3.5293	3.6321	4.6153
O3	1.8435	2.8237		1.4287	1.4287	3.2911	2.1006	2.0415	2.0954	2.0415	2.1006	2.0954
C4	2.7019	3.5621	1.4287		2.3700	4.1279	1.1079	1.0995	1.1077	3.2974	2.6567	2.6603
C5	2.7028	3.5643	1.4287	2.3700		4.1292	2.6566	3.2974	2.6603	1.0995	1.1079	1.1077
H6	1.5559	0.9718	3.2911	4.1279	4.1292		4.3845	3.9362	5.1305	3.9387	4.3857	5.1316
H7	2.9380	3.6299	2.1006	1.1079	2.6566	4.3845		1.7999	1.8058	3.6428	2.4600	3.0549
H8	2.7882	3.5254	2.0415	1.0995	3.2974	3.9362	1.7999		1.8018	4.0775	3.6428	3.6485
H9	3.7036	4.6135	2.0954	1.1077	2.6603	5.1305	1.8058	1.8018		3.6485	3.0551	2.4684
H10	2.7899	3.5293	2.0415	3.2974	1.0995	3.9387	3.6428	4.0775	3.6485		1.7999	1.8018
H11	2.9389	3.6321	2.1006	2.6567	1.1079	4.3857	2.4600	3.6428	3.0551	1.7999		1.8058
H12	3.7044	4.6153	2.0954	2.6603	1.1077	5.1316	3.0549	3.6485	2.4684	1.8018	1.8058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.212	H1	O3	C4	110.687
H1	O3	C5	110.747	O2	H1	O3	172.027
O3	C4	H7	111.179	O3	C4	H8	106.980
O3	C4	H9	110.776	O3	C5	H10	106.981
O3	C5	H11	111.180	O3	C5	H12	110.778
C4	O3	C5	112.084	H7	C4	H8	109.245
H7	C4	H9	109.182	H8	C4	H9	109.434
H10	C5	H11	109.246	H10	C5	H12	109.431
H11	C5	H12	109.180

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.420
2	O	-0.762
3	O	-0.366
4	C	-0.309
5	C	-0.309
6	H	0.342
7	H	0.163
8	H	0.177
9	H	0.153
10	H	0.176
11	H	0.163
12	H	0.153

	x	y	z	Total
	-2.605	-0.002	-1.000	2.790
CHELPG
AIM
ESP

	x	y	z
x	6.461	0.001	-0.089
y	0.001	6.369	-0.000
z	-0.089	-0.000	5.279

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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