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	hartrees
Energy at 0K	-47.971825
Energy at 298.15K	-47.979611
Nuclear repulsion energy	81.405043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3935	3766	89.27
2	A	3736	3576	306.97
3	A	3166	3030	35.41
4	A	3162	3027	30.43
5	A	3087	2955	0.41
6	A	3081	2949	143.42
7	A	3026	2897	83.12
8	A	3019	2890	63.95
9	A	1691	1618	60.80
10	A	1509	1445	1.44
11	A	1490	1426	4.30
12	A	1488	1424	14.51
13	A	1486	1423	14.61
14	A	1476	1413	0.02
15	A	1463	1400	2.49
16	A	1266	1212	5.33
17	A	1228	1175	132.54
18	A	1191	1140	2.96
19	A	1161	1112	0.03
20	A	1131	1082	16.51
21	A	977	936	56.69
22	A	594	569	123.79
23	A	416	398	5.88
24	A	305	292	95.81
25	A	263	251	26.74
26	A	219	210	0.19
27	A	146	140	38.24
28	A	141	135	100.75
29	A	36	35	6.12
30	A	30	29	6.78

Atom	x (Å)	y (Å)	z (Å)
H1	-1.529	-0.029	0.009
O2	-2.496	-0.025	0.148
O3	0.395	-0.003	-0.267
C4	1.135	-1.164	0.061
C5	1.098	1.180	0.068
H6	-2.872	0.094	-0.736
H7	1.367	-1.203	1.144
H8	0.521	-2.037	-0.203
H9	2.087	-1.207	-0.505
H10	0.447	2.034	-0.169
H11	1.349	1.209	1.147
H12	2.037	1.266	-0.515

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9764	1.9442	2.8968	2.8928	1.5396	3.3254	2.8780	3.8376	2.8624	3.3335	3.8295
O2	0.9764		2.9205	3.8065	3.7913	0.9674	4.1597	3.6433	4.7772	3.6056	4.1596	4.7588
O3	1.9442	2.9205		1.4158	1.4162	3.3015	2.0917	2.0396	2.0900	2.0396	2.0918	2.0892
C4	2.8968	3.8065	1.4158		2.3447	4.2747	1.1080	1.0997	1.1081	3.2795	2.6182	2.6548
C5	2.8928	3.7913	1.4162	2.3447		4.1931	2.6283	3.2802	2.6464	1.0996	1.1080	1.1081
H6	1.5396	0.9674	3.3015	4.2747	4.1931		4.8149	4.0420	5.1313	3.8853	4.7538	5.0507
H7	3.3254	4.1597	2.0917	1.1080	2.6283	4.8149		1.7963	1.7992	3.6122	2.4114	3.0482
H8	2.8780	3.6433	2.0396	1.0997	3.2802	4.0420	1.7963		1.7982	4.0722	3.6117	3.6475
H9	3.8376	4.7772	2.0900	1.1081	2.6464	5.1313	1.7992	1.7982		3.6472	3.0178	2.4728
H10	2.8624	3.6056	2.0396	3.2795	1.0996	3.8853	3.6122	4.0722	3.6472		1.7966	1.7988
H11	3.3335	4.1596	2.0918	2.6182	1.1080	4.7538	2.4114	3.6117	3.0178	1.7966		1.7992
H12	3.8295	4.7588	2.0892	2.6548	1.1081	5.0507	3.0482	3.6475	2.4728	1.7988	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	104.756	H1	O3	C4	118.269
H1	O3	C5	117.975	O2	H1	O3	178.998
O3	C4	H7	111.368	O3	C4	H8	107.689
O3	C4	H9	111.218	O3	C5	H10	107.673
O3	C5	H11	111.355	O3	C5	H12	111.125
C4	O3	C5	111.779	H7	C4	H8	108.906
H7	C4	H9	108.550	H8	C4	H9	109.060
H10	C5	H11	108.946	H10	C5	H12	109.135
H11	C5	H12	108.561

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

using model chemistry: B1B95/CEP-31G*

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	0.379
2	O	-0.765
3	O	-0.206
4	C	-0.406
5	C	-0.405
6	H	0.357
7	H	0.154
8	H	0.218
9	H	0.151
10	H	0.217
11	H	0.154
12	H	0.152

	x	y	z	Total
	3.225	0.232	-1.225	3.457
CHELPG
AIM
ESP

	x	y	z
x	4.978	-0.036	0.110
y	-0.036	4.490	-0.065
z	0.110	-0.065	4.193

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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