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	hartrees
Energy at 0K	-231.276162
Energy at 298.15K	-231.283884
Counterpoise corrected energy	-231.276082
CP Energy at 298.15K	-231.283865
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.203605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3727	70.08
2	A	3499	3460	532.65
3	A	3059	3025	13.20
4	A	3058	3024	14.80
5	A	2969	2936	0.10
6	A	2962	2929	95.76
7	A	2919	2886	70.10
8	A	2911	2879	48.38
9	A	1612	1594	40.25
10	A	1458	1442	3.72
11	A	1441	1425	13.05
12	A	1435	1419	15.87
13	A	1429	1413	0.35
14	A	1427	1411	0.15
15	A	1403	1388	0.27
16	A	1224	1210	5.68
17	A	1149	1136	4.56
18	A	1142	1129	75.83
19	A	1120	1107	0.07
20	A	1079	1067	49.25
21	A	908	898	52.46
22	A	631	624	43.32
23	A	402	397	7.07
24	A	331	327	67.55
25	A	238	235	12.44
26	A	200	198	0.00
27	A	153	152	2.68
28	A	108	107	88.53
29	A	39	39	5.97
30	A	32	32	7.63

Atom	x (Å)	y (Å)	z (Å)
H1	-1.461	-0.020	-0.002
O2	-2.430	-0.025	0.155
O3	0.387	-0.008	-0.300
C4	1.125	-1.165	0.075
C5	1.050	1.196	0.073
H6	-2.817	-0.019	-0.733
H7	1.286	-1.201	1.167
H8	0.536	-2.038	-0.231
H9	2.106	-1.188	-0.431
H10	0.408	2.028	-0.236
H11	1.208	1.243	1.165
H12	2.028	1.279	-0.433

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9819	1.8716	2.8291	2.7910	1.5410	3.2104	2.8479	3.7775	2.7825	3.1750	3.7482
O2	0.9819		2.8536	3.7344	3.6892	0.9690	4.0273	3.6055	4.7193	3.5244	3.9831	4.6824
O3	1.8716	2.8536		1.4233	1.4238	3.2330	2.0940	2.0365	2.0894	2.0369	2.0942	2.0901
C4	2.8291	3.7344	1.4233		2.3622	4.1842	1.1045	1.0960	1.1042	3.2878	2.6450	2.6553
C5	2.7910	3.6892	1.4238	2.3622		4.1330	2.6447	3.2879	2.6554	1.0961	1.1046	1.1043
H6	1.5410	0.9690	3.2330	4.1842	4.1330		4.6740	3.9461	5.0688	3.8519	4.6258	5.0252
H7	3.2104	4.0273	2.0940	1.1045	2.6447	4.6740		1.7943	1.7966	3.6283	2.4449	3.0431
H8	2.8479	3.6055	2.0365	1.0960	3.2879	3.9461	1.7943		1.7958	4.0677	3.6283	3.6425
H9	3.7775	4.7193	2.0894	1.1042	2.6554	5.0688	1.7966	1.7958		3.6423	3.0442	2.4687
H10	2.7825	3.5244	2.0369	3.2878	1.0961	3.8519	3.6283	4.0677	3.6423		1.7943	1.7961
H11	3.1750	3.9831	2.0942	2.6450	1.1046	4.6258	2.4449	3.6283	3.0442	1.7943		1.7967
H12	3.7482	4.6824	2.0901	2.6553	1.1043	5.0252	3.0431	3.6425	2.4687	1.7961	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	104.341	H1	O3	C4	117.677
H1	O3	C5	115.084	O2	H1	O3	179.888
O3	C4	H7	111.241	O3	C4	H8	107.155
O3	C4	H9	110.884	O3	C5	H10	107.151
O3	C5	H11	111.220	O3	C5	H12	110.897
C4	O3	C5	112.127	H7	C4	H8	109.253
H7	C4	H9	108.864	H8	C4	H9	109.407
H10	C5	H11	109.245	H10	C5	H12	109.426
H11	C5	H12	108.864

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

using model chemistry: PBEPBEultrafine/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	0.311
2	O	-0.403
3	O	-0.389
4	C	-0.550
5	C	-0.545
6	H	0.130
7	H	0.243
8	H	0.248
9	H	0.233
10	H	0.248
11	H	0.240
12	H	0.232

	x	y	z	Total
	2.828	0.057	-0.967	2.989
CHELPG
AIM
ESP

	x	y	z
x	7.313	-0.020	0.094
y	-0.020	7.361	0.001
z	0.094	0.001	6.187

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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