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	hartrees
Energy at 0K	-231.567054
Energy at 298.15K	-231.574865
Counterpoise corrected energy	-231.566912
CP Energy at 298.15K	-231.574715
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.412781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3742	86.31
2	A	3636	3517	473.78
3	A	3121	3019	15.01
4	A	3120	3018	18.48
5	A	3037	2938	0.01
6	A	3032	2933	96.33
7	A	2991	2894	67.38
8	A	2983	2886	46.12
9	A	1646	1593	42.81
10	A	1512	1463	3.56
11	A	1497	1448	11.96
12	A	1494	1445	14.77
13	A	1488	1440	0.70
14	A	1484	1436	0.10
15	A	1461	1414	1.11
16	A	1271	1229	7.02
17	A	1193	1154	5.95
18	A	1186	1147	75.52
19	A	1163	1125	0.03
20	A	1109	1073	68.25
21	A	926	895	53.38
22	A	632	611	51.33
23	A	414	400	7.68
24	A	339	328	82.85
25	A	241	233	13.80
26	A	198	192	0.00
27	A	150	145	2.75
28	A	116	112	101.09
29	A	43	41	6.99
30	A	39	38	7.11

Atom	x (Å)	y (Å)	z (Å)
H1	1.487	-0.001	-0.052
O2	2.437	-0.001	0.153
O3	-0.398	-0.000	-0.289
C4	-1.090	1.183	0.072
C5	-1.093	-1.182	0.072
H6	2.882	-0.003	-0.698
H7	-1.253	1.230	1.154
H8	-0.473	2.025	-0.233
H9	-2.058	1.240	-0.437
H10	-0.478	-2.026	-0.233
H11	-1.257	-1.229	1.154
H12	-2.061	-1.237	-0.436

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9716	1.8999	2.8389	2.8401	1.5376	3.2375	2.8250	3.7758	2.8272	3.2385	3.7768
O2	0.9716		2.8691	3.7210	3.7230	0.9607	4.0167	3.5664	4.7000	3.5702	4.0185	4.7018
O3	1.8999	2.8691		1.4179	1.4179	3.3059	2.0807	2.0277	2.0776	2.0277	2.0807	2.0776
C4	2.8389	3.7210	1.4179		2.3654	4.2165	1.0951	1.0874	1.0951	3.2809	2.6488	2.6567
C5	2.8401	3.7230	1.4179	2.3654		4.2177	2.6487	3.2809	2.6568	1.0874	1.0951	1.0951
H6	1.5376	0.9607	3.3059	4.2165	4.2177		4.6962	3.9479	5.1011	3.9502	4.6972	5.1022
H7	3.2375	4.0167	2.0807	1.0951	2.6487	4.6962		1.7789	1.7825	3.6229	2.4590	3.0443
H8	2.8250	3.5664	2.0277	1.0874	3.2809	3.9479	1.7789		1.7804	4.0508	3.6229	3.6337
H9	3.7758	4.7000	2.0776	1.0951	2.6568	5.1011	1.7825	1.7804		3.6337	3.0445	2.4770
H10	2.8272	3.5702	2.0277	3.2809	1.0874	3.9502	3.6229	4.0508	3.6337		1.7789	1.7804
H11	3.2385	4.0185	2.0807	2.6488	1.0951	4.6972	2.4590	3.6229	3.0445	1.7789		1.7825
H12	3.7768	4.7018	2.0776	2.6567	1.0951	5.1022	3.0443	3.6337	2.4770	1.7804	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.445	H1	O3	C4	116.921
H1	O3	C5	117.002	O2	H1	O3	174.968
O3	C4	H7	111.131	O3	C4	H8	107.332
O3	C4	H9	110.883	O3	C5	H10	107.333
O3	C5	H11	111.131	O3	C5	H12	110.883
C4	O3	C5	113.057	H7	C4	H8	109.185
H7	C4	H9	108.947	H8	C4	H9	109.325
H10	C5	H11	109.185	H10	C5	H12	109.323
H11	C5	H12	108.946

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

using model chemistry: B3LYPultrafine/aug-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	0.338
2	O	-0.422
3	O	-0.447
4	C	-0.572
5	C	-0.572
6	H	0.137
7	H	0.256
8	H	0.267
9	H	0.246
10	H	0.267
11	H	0.256
12	H	0.246

	x	y	z	Total
	-2.750	-0.002	-1.011	2.930
CHELPG
AIM
ESP

	x	y	z
x	6.859	0.001	-0.104
y	0.001	6.950	0.000
z	-0.104	0.000	5.869

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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