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	hartrees
Energy at 0K	-229.244032
Energy at 298.15K	-229.252685
HF Energy	-228.813270
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.844509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3452	58.15
2	A	3445	3288	167.71
3	A	3220	3073	0.58
4	A	3181	3036	22.13
5	A	3115	2973	44.84
6	A	3105	2964	61.26
7	A	3057	2918	44.97
8	A	3051	2912	29.31
9	A	1766	1685	66.80
10	A	1624	1550	3.78
11	A	1619	1546	3.00
12	A	1607	1534	13.02
13	A	1590	1517	4.48
14	A	1548	1477	5.36
15	A	1510	1441	8.66
16	A	1283	1225	1.77
17	A	1210	1155	4.97
18	A	1189	1135	41.83
19	A	1180	1127	0.08
20	A	1084	1035	57.61
21	A	885	845	3.17
22	A	831	793	358.52
23	A	419	400	7.98
24	A	371	354	96.30
25	A	333	318	64.63
26	A	249	237	73.43
27	A	233	223	3.56
28	A	226	216	7.75
29	A	159	152	18.59
30	A	61	59	4.89

Atom	x (Å)	y (Å)	z (Å)
H1	1.345	-0.640	0.145
O2	2.305	-0.377	0.127
O3	-0.400	-0.225	-0.126
C4	-0.240	1.237	0.007
C5	-1.795	-0.647	0.041
H6	2.593	-0.515	-0.809
H7	-0.662	1.598	0.954
H8	0.839	1.371	-0.002
H9	-0.721	1.764	-0.826
H10	-1.799	-1.734	-0.053
H11	-2.184	-0.360	1.027
H12	-2.438	-0.209	-0.734

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9957	1.8142	2.4613	3.1423	1.5755	3.1135	2.0789	3.3160	3.3352	3.6484	3.9076
O2	0.9957		2.7213	3.0165	4.1104	0.9892	3.6591	2.2846	3.8280	4.3269	4.5785	4.8234
O3	1.8142	2.7213		1.4771	1.4671	3.0836	2.1349	2.0247	2.1337	2.0592	2.1279	2.1266
C4	2.4613	3.0165	1.4771		2.4433	3.4299	1.0976	1.0881	1.0969	3.3561	2.7145	2.7326
C5	3.1423	4.1104	1.4671	2.4433		4.4716	2.6754	3.3191	2.7785	1.0912	1.0980	1.0977
H6	1.5755	0.9892	3.0836	3.4299	4.4716		4.2626	2.6989	4.0226	4.6203	5.1197	5.0404
H7	3.1135	3.6591	2.1349	1.0976	2.6754	4.2626		1.7945	1.7885	3.6619	2.4808	3.0435
H8	2.0789	2.2846	2.0247	1.0881	3.3191	2.6989	1.7945		1.8084	4.0752	3.6325	3.7108
H9	3.3160	3.8280	2.1337	1.0969	2.7785	4.0226	1.7885	1.8084		3.7417	3.1756	2.6166
H10	3.3352	4.3269	2.0592	3.3561	1.0912	4.6203	3.6619	4.0752	3.7417		1.7894	1.7887
H11	3.6484	4.5785	2.1279	2.7145	1.0980	5.1197	2.4808	3.6325	3.1756	1.7894		1.7850
H12	3.9076	4.8234	2.1266	2.7326	1.0977	5.0404	3.0435	3.7108	2.6166	1.7887	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.071	H1	O3	C4	96.263
H1	O3	C5	146.326	O2	H1	O3	149.805
O3	C4	H7	111.174	O3	C4	H8	103.193
O3	C4	H9	111.125	O3	C5	H10	106.270
O3	C5	H11	111.296	O3	C5	H12	111.202
C4	O3	C5	112.172	H7	C4	H8	110.373
H7	C4	H9	109.172	H8	C4	H9	111.719
H10	C5	H11	109.654	H10	C5	H12	109.608
H11	C5	H12	108.776

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

using model chemistry: MP2/3-21G

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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Number	Element	Mulliken
1	H	0.412
2	O	-0.771
3	O	-0.642
4	C	-0.306
5	C	-0.263
6	H	0.343
7	H	0.187
8	H	0.254
9	H	0.186
10	H	0.220
11	H	0.191
12	H	0.190

	x	y	z	Total
	-3.368	0.500	-1.363	3.667
CHELPG
AIM
ESP

	x	y	z
x	3.982	0.181	0.092
y	0.181	3.984	-0.218
z	0.092	-0.218	5.086

<r²>	132.520
(<r²>)^1/2	11.512

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

using model chemistry: MP2/3-21G

States and conformations

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