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	hartrees
Energy at 0K	-231.445129
Energy at 298.15K	-231.453200
Counterpoise corrected energy	-231.441635
CP Energy at 298.15K	-231.449404
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	134.229087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3649	67.81
2	A	3653	3500	214.60
3	A	3164	3031	9.47
4	A	3143	3011	26.78
5	A	3057	2928	31.73
6	A	3050	2922	94.21
7	A	3010	2883	65.41
8	A	2998	2872	47.49
9	A	1735	1662	71.32
10	A	1547	1482	0.55
11	A	1528	1464	13.34
12	A	1524	1460	10.48
13	A	1514	1451	2.40
14	A	1511	1447	1.43
15	A	1482	1420	5.16
16	A	1284	1230	3.06
17	A	1213	1162	57.27
18	A	1208	1157	45.84
19	A	1176	1126	0.05
20	A	1129	1082	50.66
21	A	948	908	48.75
22	A	656	629	201.88
23	A	420	402	3.43
24	A	293	281	77.28
25	A	255	244	28.74
26	A	224	214	3.62
27	A	186	178	94.17
28	A	169	162	3.51
29	A	100	96	10.04
30	A	48	46	2.44

Atom	x (Å)	y (Å)	z (Å)
H1	1.442	-0.517	0.114
O2	2.394	-0.301	0.138
O3	-0.418	-0.147	-0.211
C4	-0.469	1.251	0.027
C5	-1.639	-0.804	0.068
H6	2.678	-0.446	-0.776
H7	-0.779	1.470	1.060
H8	0.543	1.627	-0.130
H9	-1.168	1.745	-0.664
H10	-1.491	-1.866	-0.141
H11	-1.931	-0.681	1.123
H12	-2.452	-0.422	-0.568

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9755	1.9243	2.6055	3.0949	1.5245	3.1269	2.3375	3.5415	3.2388	3.5247	3.9551
O2	0.9755		2.8370	3.2584	4.0641	0.9684	3.7486	2.6855	4.1856	4.1971	4.4514	4.8983
O3	1.9243	2.8370		1.4191	1.4144	3.1608	2.0883	2.0189	2.0860	2.0278	2.0867	2.0837
C4	2.6055	3.2584	1.4191		2.3646	3.6647	1.1006	1.0914	1.1004	3.2845	2.6587	2.6615
C5	3.0949	4.0641	1.4144	2.3646		4.4130	2.6252	3.2723	2.6941	1.0928	1.1010	1.1008
H6	1.5245	0.9684	3.1608	3.6647	4.4130		4.3582	3.0448	4.4283	4.4495	4.9902	5.1344
H7	3.1269	3.7486	2.0883	1.1006	2.6252	4.3582		1.7859	1.7891	3.6162	2.4403	3.0044
H8	2.3375	2.6855	2.0189	1.0914	3.2723	3.0448	1.7859		1.7969	4.0420	3.6076	3.6553
H9	3.5415	4.1856	2.0860	1.1004	2.6941	4.4283	1.7891	1.7969		3.6638	3.1085	2.5213
H10	3.2388	4.1971	2.0278	3.2845	1.0928	4.4495	3.6162	4.0420	3.6638		1.7876	1.7866
H11	3.5247	4.4514	2.0867	2.6587	1.1010	4.9902	2.4403	3.6076	3.1085	1.7876		1.7876
H12	3.9551	4.8983	2.0837	2.6615	1.1008	5.1344	3.0044	3.6553	2.5213	1.7866	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	103.302	H1	O3	C4	101.318
H1	O3	C5	135.385	O2	H1	O3	154.681
O3	C4	H7	111.320	O3	C4	H8	106.338
O3	C4	H9	111.148	O3	C5	H10	107.259
O3	C5	H11	111.497	O3	C5	H12	111.268
C4	O3	C5	113.131	H7	C4	H8	109.122
H7	C4	H9	108.746	H8	C4	H9	110.134
H10	C5	H11	109.146	H10	C5	H12	109.066
H11	C5	H12	108.557

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

using model chemistry: B3LYPultrafine/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	0.141
12	H	0.138

	x	y	z	Total
	-2.788	0.103	-1.140	3.014
CHELPG
AIM
ESP

	x	y	z
x	5.406	0.194	-0.148
y	0.194	4.806	0.034
z	-0.148	0.034	4.382

<r²>	135.456
(<r²>)^1/2	11.639

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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