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	hartrees
Energy at 0K	-231.566912
Energy at 298.15K	-231.574715
Nuclear repulsion energy	83.636788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3753	87.34
2	A	3638	3529	466.55
3	A	3121	3027	15.03
4	A	3120	3026	18.56
5	A	3037	2946	0.02
6	A	3032	2941	96.42
7	A	2991	2901	67.24
8	A	2983	2893	46.19
9	A	1646	1597	42.70
10	A	1512	1467	3.58
11	A	1497	1452	11.94
12	A	1494	1449	14.77
13	A	1488	1444	0.67
14	A	1485	1440	0.09
15	A	1461	1417	1.12
16	A	1271	1232	6.96
17	A	1193	1157	5.95
18	A	1186	1150	75.34
19	A	1162	1127	0.02
20	A	1109	1076	68.35
21	A	925	898	53.34
22	A	629	610	51.02
23	A	414	401	7.55
24	A	336	326	82.71
25	A	241	233	13.82
26	A	198	192	0.00
27	A	149	145	2.72
28	A	116	112	101.01
29	A	43	41	7.06
30	A	39	38	7.14

Atom	x (Å)	y (Å)	z (Å)
H1	1.491	-0.000	-0.052
O2	2.440	-0.000	0.153
O3	-0.399	-0.000	-0.288
C4	-1.093	1.183	0.072
C5	-1.093	-1.183	0.072
H6	2.885	-0.000	-0.698
H7	-1.259	1.229	1.154
H8	-0.477	2.025	-0.232
H9	-2.060	1.239	-0.438
H10	-0.477	-2.025	-0.232
H11	-1.259	-1.229	1.154
H12	-2.060	-1.239	-0.438

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9716	1.9045	2.8442	2.8442	1.5374	3.2436	2.8292	3.7806	2.8293	3.2437	3.7806
O2	0.9716		2.8736	3.7270	3.7271	0.9607	4.0242	3.5720	4.7054	3.5721	4.0242	4.7054
O3	1.9045	2.8736		1.4179	1.4179	3.3099	2.0807	2.0277	2.0777	2.0277	2.0807	2.0777
C4	2.8442	3.7270	1.4179		2.3654	4.2214	1.0951	1.0874	1.0951	3.2809	2.6484	2.6569
C5	2.8442	3.7271	1.4179	2.3654		4.2214	2.6484	3.2809	2.6569	1.0874	1.0951	1.0951
H6	1.5374	0.9607	3.3099	4.2214	4.2214		4.7024	3.9526	5.1051	3.9526	4.7024	5.1051
H7	3.2436	4.0242	2.0807	1.0951	2.6484	4.7024		1.7788	1.7825	3.6225	2.4583	3.0443
H8	2.8292	3.5720	2.0277	1.0874	3.2809	3.9526	1.7788		1.7804	4.0509	3.6225	3.6340
H9	3.7806	4.7054	2.0777	1.0951	2.6569	5.1051	1.7825	1.7804		3.6340	3.0443	2.4775
H10	2.8293	3.5721	2.0277	3.2809	1.0874	3.9526	3.6225	4.0509	3.6340		1.7788	1.7804
H11	3.2437	4.0242	2.0807	2.6484	1.0951	4.7024	2.4583	3.6225	3.0443	1.7788		1.7825
H12	3.7806	4.7054	2.0777	2.6569	1.0951	5.1051	3.0443	3.6340	2.4775	1.7804	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.430	H1	O3	C4	117.003
H1	O3	C5	117.005	O2	H1	O3	174.982
O3	C4	H7	111.128	O3	C4	H8	107.335
O3	C4	H9	110.887	O3	C5	H10	107.335
O3	C5	H11	111.128	O3	C5	H12	110.887
C4	O3	C5	113.049	H7	C4	H8	109.181
H7	C4	H9	108.947	H8	C4	H9	109.324
H10	C5	H11	109.181	H10	C5	H12	109.324
H11	C5	H12	108.947

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

using model chemistry: B3LYPultrafine_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	0.250
8	H	0.259
9	H	0.249
10	H	0.259
11	H	0.250
12	H	0.249

	x	y	z	Total
	-2.748	0.000	-1.012	2.928
CHELPG
AIM
ESP

	x	y	z
x	4.756	0.001	-0.045
y	0.001	5.858	0.000
z	-0.045	0.000	4.691

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/aug-cc-pVTZ

States and conformations

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