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	hartrees
Energy at 0K	-231.276082
Energy at 298.15K	-231.283865
Nuclear repulsion energy	83.249598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3730	69.89
2	A	3489	3454	531.58
3	A	3059	3028	13.53
4	A	3058	3027	15.31
5	A	2970	2940	0.06
6	A	2963	2933	94.93
7	A	2919	2890	68.07
8	A	2911	2882	47.79
9	A	1609	1593	33.92
10	A	1458	1443	4.45
11	A	1441	1426	12.55
12	A	1436	1421	16.56
13	A	1428	1414	0.30
14	A	1427	1413	0.17
15	A	1403	1389	0.32
16	A	1223	1211	5.73
17	A	1149	1137	4.25
18	A	1139	1128	72.06
19	A	1120	1108	0.08
20	A	1077	1067	52.03
21	A	906	897	49.94
22	A	635	628	41.33
23	A	401	397	9.41
24	A	347	343	78.73
25	A	242	240	16.72
26	A	200	198	0.02
27	A	155	153	3.64
28	A	111	110	91.92
29	A	46	45	7.73
30	A	42	41	7.95

Atom	x (Å)	y (Å)	z (Å)
H1	-1.443	-0.000	-0.090
O2	-2.391	-0.000	0.166
O3	0.414	-0.000	-0.366
C4	1.065	-1.181	0.094
C5	1.064	1.181	0.094
H6	-2.871	-0.000	-0.677
H7	1.085	-1.222	1.197
H8	0.494	-2.035	-0.289
H9	2.100	-1.232	-0.285
H10	0.494	2.035	-0.289
H11	1.085	1.222	1.197
H12	2.100	1.232	-0.285

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9826	1.8773	2.7775	2.7775	1.5441	3.0883	2.8163	3.7564	2.8163	3.0883	3.7564
O2	0.9826		2.8556	3.6530	3.6529	0.9691	3.8264	3.5600	4.6797	3.5600	3.8264	4.6797
O3	1.8773	2.8556		1.4246	1.4246	3.2997	2.0946	2.0382	2.0902	2.0382	2.0946	2.0902
C4	2.7775	3.6530	1.4246		2.3622	4.1804	1.1045	1.0961	1.1043	3.2888	2.6446	2.6537
C5	2.7775	3.6529	1.4246	2.3622		4.1804	2.6446	3.2888	2.6537	1.0961	1.1045	1.1043
H6	1.5441	0.9691	3.2997	4.1804	4.1804		4.5444	3.9515	5.1367	3.9514	4.5444	5.1367
H7	3.0883	3.8264	2.0946	1.1045	2.6446	4.5444		1.7940	1.7972	3.6288	2.4444	3.0422
H8	2.8163	3.5600	2.0382	1.0961	3.2888	3.9515	1.7940		1.7959	4.0703	3.6288	3.6412
H9	3.7564	4.6797	2.0902	1.1043	2.6537	5.1367	1.7972	1.7959		3.6412	3.0422	2.4649
H10	2.8163	3.5600	2.0382	3.2888	1.0961	3.9514	3.6288	4.0703	3.6412		1.7940	1.7959
H11	3.0883	3.8264	2.0946	2.6446	1.1045	4.5444	2.4444	3.6288	3.0422	1.7940		1.7972
H12	3.7564	4.6797	2.0902	2.6537	1.1043	5.1367	3.0422	3.6412	2.4649	1.7959	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	104.580	H1	O3	C4	113.831
H1	O3	C5	113.830	O2	H1	O3	173.392
O3	C4	H7	111.204	O3	C4	H8	107.197
O3	C4	H9	110.852	O3	C5	H10	107.197
O3	C5	H11	111.204	O3	C5	H12	110.852
C4	O3	C5	112.010	H7	C4	H8	109.225
H7	C4	H9	108.916	H8	C4	H9	109.409
H10	C5	H11	109.225	H10	C5	H12	109.409
H11	C5	H12	108.916

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

using model chemistry: PBEPBEultrafine_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	-0.377
4	C	-0.515
5	C	-0.515
6	H	0.000
7	H	0.229
8	H	0.248
9	H	0.227
10	H	0.248
11	H	0.229
12	H	0.227

	x	y	z	Total
	2.556	0.000	-0.898	2.709
CHELPG
AIM
ESP

	x	y	z
x	5.017	-0.036	0.046
y	-0.036	6.174	0.001
z	0.046	0.001	4.952

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/aug-cc-pVTZ

States and conformations

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