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	hartrees
Energy at 0K	-230.055272
Energy at 298.15K	-230.064200
HF Energy	-230.055272
Nuclear repulsion energy	135.727080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3409	44.66
2	A	3400	3221	252.15
3	A	3170	3002	2.28
4	A	3162	2995	13.93
5	A	3111	2947	34.78
6	A	3096	2933	45.29
7	A	3047	2886	44.04
8	A	3038	2878	26.38
9	A	1725	1634	78.99
10	A	1596	1511	4.56
11	A	1589	1505	9.62
12	A	1573	1490	15.16
13	A	1561	1479	6.76
14	A	1526	1446	7.18
15	A	1493	1414	4.42
16	A	1282	1214	1.33
17	A	1209	1145	7.26
18	A	1201	1137	64.88
19	A	1177	1114	0.25
20	A	1122	1063	36.39
21	A	938	888	1.92
22	A	893	846	416.22
23	A	436	413	6.40
24	A	394	373	106.05
25	A	353	335	107.61
26	A	280	265	26.38
27	A	254	240	0.98
28	A	248	235	3.03
29	A	177	167	19.42
30	A	98	93	5.01

Atom	x (Å)	y (Å)	z (Å)
H1	1.285	-0.670	0.171
O2	2.244	-0.388	0.118
O3	-0.391	-0.228	-0.090
C4	-0.190	1.213	0.004
C5	-1.782	-0.612	0.026
H6	2.495	-0.506	-0.833
H7	-0.619	1.611	0.932
H8	0.894	1.316	0.012
H9	-0.642	1.729	-0.852
H10	-1.816	-1.700	-0.038
H11	-2.203	-0.287	0.986
H12	-2.379	-0.178	-0.786

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		1.0014	1.7527	2.3977	3.0707	1.5815	3.0662	2.0302	3.2422	3.2743	3.6023	3.8181
O2	1.0014		2.6483	2.9158	4.0334	0.9909	3.5847	2.1762	3.7082	4.2700	4.5323	4.7149
O3	1.7527	2.6483		1.4575	1.4477	2.9938	2.1153	2.0116	2.1145	2.0498	2.1081	2.1065
C4	2.3977	2.9158	1.4575		2.4217	3.2965	1.0971	1.0898	1.0965	3.3363	2.6957	2.7104
C5	3.0707	4.0334	1.4477	2.4217		4.3643	2.6672	3.2988	2.7476	1.0905	1.0975	1.0974
H6	1.5815	0.9909	2.9938	3.2965	4.3643		4.1582	2.5681	3.8518	4.5442	5.0433	4.8853
H7	3.0662	3.5847	2.1153	1.0971	2.6672	4.1582		1.7954	1.7885	3.6518	2.4728	3.0412
H8	2.0302	2.1762	2.0116	1.0898	3.2988	2.5681	1.7954		1.8105	4.0557	3.6215	3.6853
H9	3.2422	3.7082	2.1145	1.0965	2.7476	3.8518	1.7885	1.8105		3.7144	3.1431	2.5795
H10	3.2743	4.2700	2.0498	3.3363	1.0905	4.5442	3.6518	4.0557	3.7144		1.7876	1.7869
H11	3.6023	4.5323	2.1081	2.6957	1.0975	5.0433	2.4728	3.6215	3.1431	1.7876		1.7844
H12	3.8181	4.7149	2.1065	2.7104	1.0974	4.8853	3.0412	3.6853	2.5795	1.7869	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.079	H1	O3	C4	96.208
H1	O3	C5	147.118	O2	H1	O3	146.835
O3	C4	H7	111.009	O3	C4	H8	103.368
O3	C4	H9	110.981	O3	C5	H10	106.876
O3	C5	H11	111.101	O3	C5	H12	110.976
C4	O3	C5	112.934	H7	C4	H8	110.363
H7	C4	H9	109.234	H8	C4	H9	111.801
H10	C5	H11	109.569	H10	C5	H12	109.514
H11	C5	H12	108.777

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

using model chemistry: M06-2X/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	0.373
2	O	-0.708
3	O	-0.539
4	C	-0.351
5	C	-0.307
6	H	0.322
7	H	0.186
8	H	0.241
9	H	0.184
10	H	0.220
11	H	0.191
12	H	0.189

	x	y	z	Total
	-3.112	0.305	-1.400	3.426
CHELPG
AIM
ESP

	x	y	z
x	5.023	0.256	-0.289
y	0.256	4.177	0.062
z	-0.289	0.062	3.907

<r²>	128.030
(<r²>)^1/2	11.315

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

using model chemistry: M06-2X/3-21G*

States and conformations

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