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	hartrees
Energy at 0K	-231.151989
Energy at 298.15K	-231.159720
Nuclear repulsion energy	83.237930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3658	47.63
2	A	3502	3452	326.03
3	A	3081	3037	20.81
4	A	3080	3036	22.82
5	A	2981	2938	0.01
6	A	2975	2932	121.84
7	A	2932	2890	60.25
8	A	2920	2879	51.36
9	A	1710	1686	49.11
10	A	1499	1478	1.36
11	A	1477	1456	15.06
12	A	1468	1447	12.33
13	A	1463	1442	2.29
14	A	1457	1436	0.02
15	A	1432	1412	4.40
16	A	1239	1221	3.88
17	A	1172	1155	3.38
18	A	1165	1148	91.06
19	A	1135	1119	0.01
20	A	1101	1085	38.56
21	A	929	916	44.12
22	A	607	599	81.49
23	A	409	403	8.59
24	A	336	331	91.23
25	A	255	252	22.53
26	A	214	211	0.08
27	A	158	156	2.08
28	A	109	107	107.97
29	A	32	32	9.59
30	A	28	27	8.12

Atom	x (Å)	y (Å)	z (Å)
H1	1.455	-0.000	-0.079
O2	2.409	-0.000	0.170
O3	-0.451	-0.000	-0.413
C4	-1.058	1.176	0.107
C5	-1.059	-1.176	0.108
H6	2.858	-0.000	-0.696
H7	-0.978	1.225	1.213
H8	-0.526	2.035	-0.330
H9	-2.131	1.232	-0.171
H10	-0.527	-2.035	-0.330
H11	-0.978	-1.225	1.213
H12	-2.132	-1.232	-0.171

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9861	1.9351	2.7813	2.7814	1.5323	3.0151	2.8509	3.7933	2.8511	3.0152	3.7934
O2	0.9861		2.9190	3.6620	3.6622	0.9759	3.7496	3.6063	4.7170	3.6066	3.7497	4.7171
O3	1.9351	2.9190		1.4220	1.4220	3.3210	2.1029	2.0376	2.0976	2.0376	2.1029	2.0976
C4	2.7813	3.6620	1.4220		2.3516	4.1672	1.1100	1.1009	1.1098	3.2834	2.6445	2.6505
C5	2.7814	3.6622	1.4220	2.3516		4.1673	2.6445	3.2834	2.6505	1.1009	1.1100	1.1098
H6	1.5323	0.9759	3.3210	4.1672	4.1673		4.4563	3.9654	5.1658	3.9658	4.4565	5.1659
H7	3.0151	3.7496	2.1029	1.1100	2.6445	4.4563		1.8003	1.8019	3.6345	2.4498	3.0467
H8	2.8509	3.6063	2.0376	1.1009	3.2834	3.9654	1.8003		1.8017	4.0691	3.6345	3.6430
H9	3.7933	4.7170	2.0976	1.1098	2.6505	5.1658	1.8019	1.8017		3.6430	3.0467	2.4637
H10	2.8511	3.6066	2.0376	3.2834	1.1009	3.9658	3.6345	4.0691	3.6430		1.8003	1.8017
H11	3.0152	3.7497	2.1029	2.6445	1.1100	4.4565	2.4498	3.6345	3.0467	1.8003		1.8018
H12	3.7934	4.7171	2.0976	2.6505	1.1098	5.1659	3.0467	3.6430	2.4637	1.8017	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	102.697	H1	O3	C4	110.961
H1	O3	C5	110.968	O2	H1	O3	175.247
O3	C4	H7	111.716	O3	C4	H8	107.047
O3	C4	H9	111.289	O3	C5	H10	107.047
O3	C5	H11	111.716	O3	C5	H12	111.289
C4	O3	C5	111.554	H7	C4	H8	109.036
H7	C4	H9	108.527	H8	C4	H9	109.172
H10	C5	H11	109.036	H10	C5	H12	109.172
H11	C5	H12	108.527

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

using model chemistry: PBEPBE_cp_opt/6-31G*

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	0.000
2	O	0.000
3	O	-0.426
4	C	-0.253
5	C	-0.253
6	H	0.000
7	H	0.146
8	H	0.175
9	H	0.150
10	H	0.172
11	H	0.144
12	H	0.144

	x	y	z	Total
	-2.641	0.000	-0.991	2.820
CHELPG
AIM
ESP

	x	y	z
x	4.289	0.560	-0.018
y	0.560	4.439	-0.016
z	-0.018	-0.016	3.714

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE_cp_opt/6-31G*

States and conformations

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