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	hartrees
Energy at 0K	-231.445126
Energy at 298.15K	-231.453185
Counterpoise corrected energy	-231.441634
CP Energy at 298.15K	-231.449404
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	134.232106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3659	67.86
2	A	3654	3509	214.95
3	A	3165	3039	9.45
4	A	3144	3019	26.83
5	A	3057	2936	36.00
6	A	3051	2929	89.95
7	A	3010	2891	65.18
8	A	2998	2879	47.60
9	A	1735	1666	70.84
10	A	1547	1485	0.64
11	A	1528	1467	13.00
12	A	1523	1463	10.85
13	A	1514	1454	2.35
14	A	1510	1450	1.45
15	A	1482	1423	5.08
16	A	1283	1233	3.07
17	A	1213	1165	55.66
18	A	1208	1160	47.55
19	A	1175	1129	0.04
20	A	1129	1084	50.55
21	A	948	911	48.75
22	A	656	630	201.84
23	A	419	402	3.44
24	A	293	281	77.47
25	A	254	244	28.27
26	A	222	213	3.53
27	A	182	175	92.71
28	A	168	162	5.26
29	A	99	95	10.11
30	A	48	46	2.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.442	-0.517	0.111
O2	2.393	-0.302	0.139
O3	-0.419	-0.147	-0.214
C4	-0.468	1.250	0.027
C5	-1.639	-0.803	0.069
H6	2.681	-0.448	-0.774
H7	-0.775	1.467	1.062
H8	0.545	1.625	-0.131
H9	-1.168	1.748	-0.661
H10	-1.493	-1.866	-0.141
H11	-1.927	-0.680	1.125
H12	-2.455	-0.421	-0.563

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9756	1.9247	2.6036	3.0946	1.5247	3.1230	2.3353	3.5409	3.2393	3.5221	3.9558
O2	0.9756		2.8378	3.2565	4.0638	0.9684	3.7435	2.6834	4.1855	4.1978	4.4475	4.8996
O3	1.9247	2.8378		1.4192	1.4144	3.1640	2.0881	2.0190	2.0861	2.0277	2.0866	2.0838
C4	2.6036	3.2565	1.4192		2.3645	3.6661	1.1006	1.0914	1.1004	3.2844	2.6574	2.6624
C5	3.0946	4.0638	1.4144	2.3645		4.4160	2.6238	3.2722	2.6951	1.0928	1.1010	1.1008
H6	1.5247	0.9684	3.1640	3.6661	4.4160		4.3564	3.0452	4.4324	4.4531	4.9897	5.1400
H7	3.1230	3.7435	2.0881	1.1006	2.6238	4.3564		1.7859	1.7891	3.6145	2.4375	3.0041
H8	2.3353	2.6834	2.0190	1.0914	3.2722	3.0452	1.7859		1.7969	4.0418	3.6060	3.6564
H9	3.5409	4.1855	2.0861	1.1004	2.6951	4.4324	1.7891	1.7969		3.6651	3.1082	2.5235
H10	3.2393	4.1978	2.0277	3.2844	1.0928	4.4531	3.6145	4.0418	3.6651		1.7876	1.7866
H11	3.5221	4.4475	2.0866	2.6574	1.1010	4.9897	2.4375	3.6060	3.1082	1.7876		1.7876
H12	3.9558	4.8996	2.0838	2.6624	1.1008	5.1400	3.0041	3.6564	2.5235	1.7866	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	103.314	H1	O3	C4	101.189
H1	O3	C5	135.316	O2	H1	O3	154.760
O3	C4	H7	111.304	O3	C4	H8	106.339
O3	C4	H9	111.151	O3	C5	H10	107.252
O3	C5	H11	111.495	O3	C5	H12	111.273
C4	O3	C5	113.117	H7	C4	H8	109.127
H7	C4	H9	108.749	H8	C4	H9	110.138
H10	C5	H11	109.146	H10	C5	H12	109.070
H11	C5	H12	108.557

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

using model chemistry: B3LYP/6-31G*

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	0.414
2	O	-0.819
3	O	-0.463
4	C	-0.209
5	C	-0.196
6	H	0.376
7	H	0.139
8	H	0.179
9	H	0.137
10	H	0.164
11	H	0.140
12	H	0.138

	x	y	z	Total
	-2.778	0.102	-1.136	3.003
CHELPG
AIM
ESP

	x	y	z
x	5.409	0.193	-0.148
y	0.193	4.806	0.034
z	-0.148	0.034	4.380

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G*

States and conformations

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