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	hartrees
Energy at 0K	-231.271107
Energy at 298.15K	-231.278894
Counterpoise corrected energy	-231.270460
CP Energy at 298.15K	-231.278211
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.731451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3758	70.26
2	A	3518	3483	526.93
3	A	3063	3033	13.81
4	A	3063	3032	15.36
5	A	2974	2944	0.09
6	A	2967	2937	93.65
7	A	2921	2892	66.63
8	A	2913	2884	48.16
9	A	1617	1601	35.13
10	A	1460	1446	4.95
11	A	1443	1428	12.97
12	A	1436	1422	16.84
13	A	1431	1416	0.83
14	A	1428	1414	0.11
15	A	1406	1392	0.26
16	A	1225	1213	5.63
17	A	1152	1140	4.30
18	A	1143	1131	73.82
19	A	1121	1110	0.03
20	A	1081	1070	50.87
21	A	909	900	49.56
22	A	654	648	47.33
23	A	402	398	12.13
24	A	361	357	78.32
25	A	238	236	17.81
26	A	198	196	0.08
27	A	156	154	2.68
28	A	110	109	96.36
29	A	46	45	8.19
30	A	42	42	9.17

Atom	x (Å)	y (Å)	z (Å)
H1	1.432	-0.015	-0.089
O2	2.379	-0.008	0.167
O3	-0.422	-0.003	-0.381
C4	-1.040	1.186	0.097
C5	-1.071	-1.174	0.099
H6	2.858	-0.023	-0.675
H7	-1.026	1.228	1.200
H8	-0.470	2.032	-0.303
H9	-2.086	1.252	-0.250
H10	-0.525	-2.035	-0.301
H11	-1.056	-1.215	1.203
H12	-2.119	-1.212	-0.246

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9814	1.8766	2.7543	2.7646	1.5418	3.0407	2.8022	3.7424	2.8210	3.0492	3.7506
O2	0.9814		2.8543	3.6226	3.6426	0.9679	3.7673	3.5359	4.6585	3.5728	3.7858	4.6750
O3	1.8766	2.8543		1.4227	1.4226	3.2930	2.0929	2.0370	2.0883	2.0370	2.0929	2.0883
C4	2.7543	3.6226	1.4227		2.3598	4.1534	1.1042	1.0958	1.1041	3.2865	2.6430	2.6516
C5	2.7646	3.6426	1.4226	2.3598		4.1667	2.6420	3.2864	2.6526	1.0959	1.1043	1.1041
H6	1.5418	0.9679	3.2930	4.1534	4.1667		4.4904	3.9290	5.1233	3.9543	4.5017	5.1351
H7	3.0407	3.7673	2.0929	1.1042	2.6420	4.4904		1.7932	1.7968	3.6265	2.4423	3.0392
H8	2.8022	3.5359	2.0370	1.0958	3.2864	3.9290	1.7932		1.7952	4.0681	3.6265	3.6395
H9	3.7424	4.6585	2.0883	1.1041	2.6526	5.1233	1.7968	1.7952		3.6396	3.0424	2.4640
H10	2.8210	3.5728	2.0370	3.2865	1.0959	3.9543	3.6265	4.0681	3.6396		1.7934	1.7951
H11	3.0492	3.7858	2.0929	2.6430	1.1043	4.5017	2.4423	3.6265	3.0424	1.7934		1.7967
H12	3.7506	4.6750	2.0883	2.6516	1.1041	5.1351	3.0392	3.6395	2.4640	1.7951	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	104.546	H1	O3	C4	112.468
H1	O3	C5	113.132	O2	H1	O3	173.837
O3	C4	H7	111.219	O3	C4	H8	107.250
O3	C4	H9	110.851	O3	C5	H10	107.258
O3	C5	H11	111.223	O3	C5	H12	110.855
C4	O3	C5	112.074	H7	C4	H8	109.193
H7	C4	H9	108.907	H8	C4	H9	109.383
H10	C5	H11	109.201	H10	C5	H12	109.368
H11	C5	H12	108.898

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

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	0.351
2	O	-0.496
3	O	-0.630
4	C	0.208
5	C	0.208
6	H	0.153
7	H	0.037
8	H	0.038
9	H	0.028
10	H	0.038
11	H	0.037
12	H	0.028

	x	y	z	Total
	-2.534	-0.012	-0.911	2.693
CHELPG
AIM
ESP

	x	y	z
x	7.019	0.006	-0.114
y	0.006	7.067	-0.001
z	-0.114	-0.001	5.822

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

States and conformations

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