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	hartrees
Energy at 0K	-230.158823
Energy at 298.15K	-230.166692
Nuclear repulsion energy	82.099871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3385	36.34
2	A	3305	3189	243.36
3	A	3136	3026	22.41
4	A	3133	3023	19.17
5	A	3047	2940	0.03
6	A	3046	2940	119.32
7	A	3008	2902	48.94
8	A	2998	2893	38.08
9	A	1728	1667	53.76
10	A	1587	1531	0.67
11	A	1569	1514	16.09
12	A	1554	1500	16.69
13	A	1546	1492	0.00
14	A	1527	1474	0.01
15	A	1487	1435	6.03
16	A	1255	1211	0.02
17	A	1183	1142	2.06
18	A	1156	1115	43.06
19	A	1150	1109	0.59
20	A	1083	1045	64.74
21	A	887	856	32.38
22	A	682	659	131.76
23	A	409	395	9.48
24	A	366	353	102.74
25	A	240	232	9.90
26	A	239	231	0.01
27	A	164	158	1.95
28	A	108	104	102.03
29	A	47	46	5.94
30	A	19	18	12.99

Atom	x (Å)	y (Å)	z (Å)
H1	-1.493	-0.001	0.065
O2	-2.496	-0.001	0.138
O3	0.345	-0.000	-0.176
C4	1.134	-1.205	0.041
C5	1.131	1.206	0.041
H6	-2.804	-0.002	-0.809
H7	1.534	-1.250	1.064
H8	0.457	-2.048	-0.118
H9	1.972	-1.272	-0.668
H10	0.452	2.047	-0.118
H11	1.531	1.252	1.064
H12	1.969	1.275	-0.668

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		1.0057	1.8536	2.8898	2.8885	1.5757	3.4235	2.8328	3.7626	2.8306	3.4225	3.7616
O2	1.0057		2.8582	3.8257	3.8239	0.9959	4.3197	3.6022	4.7146	3.5988	4.3180	4.7130
O3	1.8536	2.8582		1.4565	1.4565	3.2117	2.1245	2.0511	2.1226	2.0511	2.1245	2.1226
C4	2.8898	3.8257	1.4565		2.4116	4.2041	1.0996	1.0921	1.0995	3.3268	2.6912	2.7111
C5	2.8885	3.8239	1.4565	2.4116		4.2032	2.6912	3.3268	2.7111	1.0921	1.0996	1.0995
H6	1.5757	0.9959	3.2117	4.2041	4.2032		4.8870	3.9108	4.9437	3.9091	4.8862	4.9428
H7	3.4235	4.3197	2.1245	1.0996	2.6912	4.8870		1.7869	1.7863	3.6656	2.5018	3.0923
H8	2.8328	3.6022	2.0511	1.0921	3.3268	3.9108	1.7869		1.7886	4.0947	3.6656	3.6914
H9	3.7626	4.7146	2.1226	1.0995	2.7111	4.9437	1.7863	1.7886		3.6914	3.0921	2.5465
H10	2.8306	3.5988	2.0511	3.3268	1.0921	3.9091	3.6656	4.0947	3.6914		1.7869	1.7886
H11	3.4225	4.3180	2.1245	2.6912	1.0996	4.8862	2.5018	3.6656	3.0921	1.7869		1.7863
H12	3.7616	4.7130	2.1226	2.7111	1.0995	4.9428	3.0923	3.6914	2.5465	1.7886	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	103.852	H1	O3	C4	121.156
H1	O3	C5	121.067	O2	H1	O3	176.673
O3	C4	H7	111.680	O3	C4	H8	106.306
O3	C4	H9	111.525	O3	C5	H10	106.305
O3	C5	H11	111.680	O3	C5	H12	111.525
C4	O3	C5	111.769	H7	C4	H8	109.237
H7	C4	H9	108.641	H8	C4	H9	109.398
H10	C5	H11	109.237	H10	C5	H12	109.400
H11	C5	H12	108.641

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

using model chemistry: B3LYP_cp_opt/3-21G

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	-0.479
4	C	-0.314
5	C	-0.308
6	H	0.000
7	H	0.172
8	H	0.209
9	H	0.175
10	H	0.205
11	H	0.170
12	H	0.170

	x	y	z	Total
	3.878	-0.001	-1.334	4.100
CHELPG
AIM
ESP

	x	y	z
x	3.806	0.556	-0.008
y	0.556	4.005	-0.015
z	-0.008	-0.015	3.296

<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/3-21G

States and conformations

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