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	hartrees
Energy at 0K	-230.172252
Energy at 298.15K	-230.181002
Counterpoise corrected energy	-230.158823
CP Energy at 298.15K	-230.166692
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	134.982825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3387	31.96
2	A	3298	3182	230.38
3	A	3148	3038	2.10
4	A	3136	3026	21.72
5	A	3065	2958	55.05
6	A	3052	2945	60.65
7	A	3013	2908	65.16
8	A	3004	2898	35.74
9	A	1727	1666	66.22
10	A	1588	1533	4.42
11	A	1583	1527	4.64
12	A	1566	1511	17.72
13	A	1550	1496	6.58
14	A	1513	1460	6.87
15	A	1477	1425	6.81
16	A	1266	1221	1.89
17	A	1183	1142	3.83
18	A	1167	1126	44.16
19	A	1153	1112	0.18
20	A	1077	1039	63.47
21	A	900	869	69.95
22	A	870	839	294.28
23	A	418	403	5.94
24	A	378	364	66.63
25	A	358	346	93.58
26	A	266	257	56.76
27	A	243	234	0.27
28	A	226	219	5.20
29	A	168	162	17.10
30	A	67	65	4.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.290	-0.665	0.157
O2	2.259	-0.396	0.123
O3	-0.395	-0.219	-0.104
C4	-0.201	1.229	0.007
C5	-1.784	-0.628	0.031
H6	2.498	-0.486	-0.840
H7	-0.633	1.621	0.938
H8	0.886	1.323	0.023
H9	-0.644	1.758	-0.847
H10	-1.796	-1.717	-0.043
H11	-2.201	-0.323	1.002
H12	-2.407	-0.202	-0.768

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		1.0062	1.7622	2.4158	3.0773	1.5760	3.0879	2.0337	3.2591	3.2663	3.6084	3.8390
O2	1.0062		2.6691	2.9505	4.0510	0.9961	3.6186	2.2023	3.7424	4.2678	4.5465	4.7540
O3	1.7622	2.6691		1.4660	1.4546	2.9964	2.1281	2.0087	2.1271	2.0517	2.1206	2.1190
C4	2.4158	2.9505	1.4660		2.4404	3.3083	1.0985	1.0909	1.0980	3.3506	2.7205	2.7414
C5	3.0773	4.0510	1.4546	2.4404		4.3720	2.6837	3.3067	2.7862	1.0919	1.0992	1.0989
H6	1.5760	0.9961	2.9964	3.3083	4.3720		4.1718	2.5725	3.8610	4.5369	5.0496	4.9132
H7	3.0879	3.6186	2.1281	1.0985	2.6837	4.1718		1.7981	1.7907	3.6678	2.4984	3.0625
H8	2.0337	2.2023	2.0087	1.0909	3.3067	2.5725	1.7981		1.8127	4.0542	3.6329	3.7138
H9	3.2591	3.7424	2.1271	1.0980	2.7862	3.8610	1.7907	1.8127		3.7481	3.1899	2.6372
H10	3.2663	4.2678	2.0517	3.3506	1.0919	4.5369	3.6678	4.0542	3.7481		1.7881	1.7873
H11	3.6084	4.5465	2.1206	2.7205	1.0992	5.0496	2.4984	3.6329	3.1899	1.7881		1.7858
H12	3.8390	4.7540	2.1190	2.7414	1.0989	4.9132	3.0625	3.7138	2.6372	1.7873	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	103.826	H1	O3	C4	96.463
H1	O3	C5	145.955	O2	H1	O3	147.958
O3	C4	H7	111.364	O3	C4	H8	102.570
O3	C4	H9	111.316	O3	C5	H10	106.479
O3	C5	H11	111.517	O3	C5	H12	111.398
C4	O3	C5	113.355	H7	C4	H8	110.430
H7	C4	H9	109.230	H8	C4	H9	111.823
H10	C5	H11	109.391	H10	C5	H12	109.337
H11	C5	H12	108.673

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

using model chemistry: B3LYPultrafine/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	0.350
2	O	-0.671
3	O	-0.494
4	C	-0.347
5	C	-0.307
6	H	0.307
7	H	0.180
8	H	0.226
9	H	0.177
10	H	0.211
11	H	0.185
12	H	0.184

	x	y	z	Total
	-3.001	0.294	-1.340	3.299
CHELPG
AIM
ESP

	x	y	z
x	5.317	0.198	-0.286
y	0.198	4.371	0.050
z	-0.286	0.050	4.006

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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