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	hartrees
Energy at 0K	-231.479203
Energy at 298.15K
HF Energy	-231.479203
Nuclear repulsion energy	134.520510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3952	3778	76.76
2	A	3770	3604	311.11
3	A	3151	3012	12.26
4	A	3149	3010	21.43
5	A	3064	2929	1.62
6	A	3057	2923	103.17
7	A	3008	2876	66.51
8	A	3001	2869	45.25
9	A	1669	1596	56.68
10	A	1523	1456	3.65
11	A	1511	1444	4.04
12	A	1510	1443	10.40
13	A	1503	1437	12.12
14	A	1499	1433	0.22
15	A	1475	1410	2.81
16	A	1293	1236	6.24
17	A	1228	1174	110.50
18	A	1211	1158	8.85
19	A	1176	1124	0.35
20	A	1148	1098	37.91
21	A	968	925	51.97
22	A	622	594	127.69
23	A	434	415	4.76
24	A	297	284	65.03
25	A	268	256	19.48
26	A	222	213	2.41
27	A	170	163	98.80
28	A	167	160	2.20
29	A	75	72	5.33
30	A	23i	22i	3.52

Atom	x (Å)	y (Å)	z (Å)
H1	1.529	-0.366	0.073
O2	2.479	-0.232	0.136
O3	-0.428	-0.097	-0.211
C4	-0.673	1.277	0.035
C5	-1.521	-0.950	0.063
H6	2.800	-0.343	-0.757
H7	-1.390	1.428	0.846
H8	0.272	1.736	0.316
H9	-1.054	1.777	-0.859
H10	-1.205	-1.960	-0.180
H11	-1.808	-0.908	1.118
H12	-2.397	-0.694	-0.542

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9618	1.9950	2.7473	3.1049	1.5186	3.5125	2.4605	3.4830	3.1749	3.5382	3.9872
O2	0.9618		2.9305	3.4963	4.0644	0.9555	4.2702	2.9624	4.1844	4.0817	4.4497	4.9447
O3	1.9950	2.9305		1.4172	1.4127	3.2828	2.0908	2.0316	2.0801	2.0184	2.0803	2.0842
C4	2.7473	3.4963	1.4172		2.3821	3.9135	1.0930	1.0879	1.0934	3.2868	2.6891	2.6808
C5	3.1049	4.0644	1.4127	2.3821		4.4395	2.5069	3.2386	2.9161	1.0858	1.0946	1.0949
H6	1.5186	0.9555	3.2828	3.9135	4.4395		4.8237	3.4445	4.3998	4.3576	5.0068	5.2133
H7	3.5125	4.2702	2.0908	1.0930	2.5069	4.8237		1.7716	1.7729	3.5449	2.3886	2.7282
H8	2.4605	2.9624	2.0316	1.0879	3.2386	3.4445	1.7716		1.7726	4.0106	3.4577	3.7098
H9	3.4830	4.1844	2.0801	1.0934	2.9161	4.3998	1.7729	1.7726		3.8012	3.4188	2.8304
H10	3.1749	4.0817	2.0184	3.2868	1.0858	4.3576	3.5449	4.0106	3.8012		1.7764	1.7758
H11	3.5382	4.4497	2.0803	2.6891	1.0946	5.0068	2.3886	3.4577	3.4188	1.7764		1.7746
H12	3.9872	4.9447	2.0842	2.6808	1.0949	5.2133	2.7282	3.7098	2.8304	1.7758	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	104.747	H1	O3	C4	106.003
H1	O3	C5	130.547	O2	H1	O3	163.662
O3	C4	H7	112.149	O3	C4	H8	107.655
O3	C4	H9	111.240	O3	C5	H10	107.044
O3	C5	H11	111.505	O3	C5	H12	111.801
C4	O3	C5	114.649	H7	C4	H8	108.643
H7	C4	H9	108.363	H8	C4	H9	108.707
H10	C5	H11	109.117	H10	C5	H12	109.034
H11	C5	H12	108.286

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.245
2	O	-0.465
3	O	-0.301
4	C	-0.055
5	C	-0.047
6	H	0.199
7	H	0.058
8	H	0.091
9	H	0.065
10	H	0.091
11	H	0.057
12	H	0.060

	x	y	z	Total
	-2.805	0.280	-1.165	3.051
CHELPG
AIM
ESP

	x	y	z
x	6.175	0.197	-0.092
y	0.197	5.838	-0.007
z	-0.092	-0.007	5.188

<r²>	136.241
(<r²>)^1/2	11.672

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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