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	hartrees
Energy at 0K	-231.566913
Energy at 298.15K	-231.574740
Nuclear repulsion energy	83.636485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3870	3754	87.46
2	A	3639	3530	466.03
3	A	3121	3028	15.09
4	A	3120	3027	18.52
5	A	3037	2946	0.02
6	A	3033	2942	96.32
7	A	2992	2902	67.16
8	A	2983	2894	46.14
9	A	1646	1597	42.73
10	A	1512	1467	3.60
11	A	1497	1452	11.90
12	A	1494	1449	14.78
13	A	1488	1444	0.67
14	A	1484	1440	0.14
15	A	1460	1417	1.11
16	A	1271	1232	6.97
17	A	1193	1157	5.94
18	A	1185	1150	75.79
19	A	1162	1127	0.02
20	A	1109	1075	67.90
21	A	925	898	53.33
22	A	629	610	50.95
23	A	413	401	7.58
24	A	338	328	82.77
25	A	241	234	13.54
26	A	196	190	0.00
27	A	149	145	2.75
28	A	129	125	102.76
29	A	42	41	7.01
30	A	40	39	5.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.491	-0.000	-0.050
O2	2.441	-0.000	0.153
O3	-0.399	0.000	-0.287
C4	-1.094	1.183	0.072
C5	-1.094	-1.183	0.072
H6	2.885	0.000	-0.699
H7	-1.260	1.230	1.153
H8	-0.477	2.025	-0.232
H9	-2.060	1.238	-0.440
H10	-0.477	-2.025	-0.232
H11	-1.260	-1.230	1.153
H12	-2.060	-1.238	-0.440

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9716	1.9046	2.8451	2.8451	1.5374	3.2451	2.8303	3.7811	2.8303	3.2451	3.7811
O2	0.9716		2.8738	3.7283	3.7283	0.9607	4.0265	3.5734	4.7061	3.5734	4.0265	4.7061
O3	1.9046	2.8738		1.4179	1.4179	3.3095	2.0807	2.0277	2.0776	2.0277	2.0807	2.0776
C4	2.8451	3.7283	1.4179		2.3654	4.2217	1.0951	1.0874	1.0950	3.2809	2.6494	2.6559
C5	2.8451	3.7283	1.4179	2.3654		4.2217	2.6493	3.2809	2.6559	1.0874	1.0951	1.0950
H6	1.5374	0.9607	3.3095	4.2217	4.2217		4.7037	3.9530	5.1046	3.9531	4.7038	5.1046
H7	3.2451	4.0265	2.0807	1.0951	2.6493	4.7037		1.7788	1.7825	3.6237	2.4604	3.0442
H8	2.8303	3.5734	2.0277	1.0874	3.2809	3.9530	1.7788		1.7804	4.0509	3.6237	3.6327
H9	3.7811	4.7061	2.0776	1.0950	2.6559	5.1046	1.7825	1.7804		3.6327	3.0442	2.4752
H10	2.8303	3.5734	2.0277	3.2809	1.0874	3.9531	3.6237	4.0509	3.6327		1.7788	1.7804
H11	3.2451	4.0265	2.0807	2.6494	1.0951	4.7038	2.4604	3.6237	3.0442	1.7788		1.7825
H12	3.7811	4.7061	2.0776	2.6559	1.0950	5.1046	3.0442	3.6327	2.4752	1.7804	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.426	H1	O3	C4	117.058
H1	O3	C5	117.058	O2	H1	O3	175.044
O3	C4	H7	111.132	O3	C4	H8	107.335
O3	C4	H9	110.879	O3	C5	H10	107.335
O3	C5	H11	111.132	O3	C5	H12	110.879
C4	O3	C5	113.047	H7	C4	H8	109.181
H7	C4	H9	108.947	H8	C4	H9	109.327
H10	C5	H11	109.181	H10	C5	H12	109.327
H11	C5	H12	108.947

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

using model chemistry: B3LYP_cp_opt/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	0.000
2	O	0.000
3	O	-0.446
4	C	-0.534
5	C	-0.534
6	H	0.000
7	H	0.249
8	H	0.259
9	H	0.249
10	H	0.259
11	H	0.249
12	H	0.249

	x	y	z	Total
	-2.752	0.000	-1.014	2.933
CHELPG
AIM
ESP

	x	y	z
x	4.757	0.001	-0.045
y	0.001	5.858	0.000
z	-0.045	0.000	4.690

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/aug-cc-pVTZ

States and conformations

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