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	hartrees
Energy at 0K	-229.884420
Energy at 298.15K	-229.893218
Counterpoise corrected energy	-229.869448
CP Energy at 298.15K	-229.877395
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	134.848802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3395	3364	27.75
2	A	3124	3096	235.38
3	A	3068	3040	19.51
4	A	3041	3013	1.25
5	A	2991	2964	50.25
6	A	2974	2947	67.70
7	A	2929	2902	81.77
8	A	2920	2893	42.66
9	A	1692	1677	69.00
10	A	1542	1528	3.15
11	A	1535	1521	7.45
12	A	1515	1501	19.02
13	A	1498	1484	7.57
14	A	1458	1445	8.02
15	A	1423	1410	10.23
16	A	1227	1216	2.07
17	A	1146	1135	2.61
18	A	1123	1113	34.62
19	A	1115	1105	0.46
20	A	1047	1038	55.90
21	A	917	909	223.42
22	A	862	854	128.68
23	A	419	416	2.80
24	A	398	395	65.71
25	A	367	364	91.79
26	A	277	275	44.70
27	A	251	249	0.56
28	A	232	230	5.37
29	A	175	173	15.60
30	A	68	68	3.56

Atom	x (Å)	y (Å)	z (Å)
H1	1.260	-0.681	0.162
O2	2.243	-0.403	0.132
O3	-0.390	-0.232	-0.139
C4	-0.173	1.220	0.011
C5	-1.793	-0.603	0.044
H6	2.449	-0.457	-0.853
H7	-0.598	1.596	0.963
H8	0.928	1.278	0.030
H9	-0.613	1.785	-0.833
H10	-1.838	-1.699	-0.054
H11	-2.168	-0.306	1.044
H12	-2.440	-0.139	-0.728

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		1.0224	1.7366	2.3854	3.0555	1.5802	3.0464	1.9914	3.2527	3.2674	3.5594	3.8433
O2	1.0224		2.6527	2.9129	4.0414	1.0078	3.5721	2.1363	3.7248	4.2855	4.5057	4.7680
O3	1.7366	2.6527		1.4751	1.4622	2.9366	2.1449	2.0112	2.1439	2.0630	2.1373	2.1341
C4	2.3854	2.9129	1.4751		2.4386	3.2303	1.1085	1.1031	1.1074	3.3607	2.7158	2.7439
C5	3.0555	4.0414	1.4622	2.4386		4.3381	2.6667	3.3077	2.8040	1.1011	1.1094	1.1087
H6	1.5802	1.0078	2.9366	3.2303	4.3381		4.0989	2.4702	3.7950	4.5343	4.9945	4.9007
H7	3.0464	3.5721	2.1449	1.1085	2.6667	4.0989		1.8171	1.8067	3.6650	2.4682	3.0435
H8	1.9914	2.1363	2.0112	1.1031	3.3077	2.4702	1.8171		1.8379	4.0643	3.6230	3.7313
H9	3.2527	3.7248	2.1439	1.1074	2.8040	3.7950	1.8067	1.8379		3.7740	3.2118	2.6546
H10	3.2674	4.2855	2.0630	3.3607	1.1011	4.5343	3.6650	4.0643	3.7740		1.8044	1.8027
H11	3.5594	4.5057	2.1373	2.7158	1.1094	4.9945	2.4682	3.6230	3.2118	1.8044		1.8005
H12	3.8433	4.7680	2.1341	2.7439	1.1087	4.9007	3.0435	3.7313	2.6546	1.8027	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	102.220	H1	O3	C4	95.581
H1	O3	C5	145.444	O2	H1	O3	146.929
O3	C4	H7	111.449	O3	C4	H8	101.563
O3	C4	H9	111.435	O3	C5	H10	106.330
O3	C5	H11	111.695	O3	C5	H12	111.473
C4	O3	C5	112.237	H7	C4	H8	110.506
H7	C4	H9	109.244	H8	C4	H9	112.500
H10	C5	H11	109.434	H10	C5	H12	109.332
H11	C5	H12	108.531

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

using model chemistry: PBEPBEultrafine/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	0.337
2	O	-0.644
3	O	-0.445
4	C	-0.413
5	C	-0.370
6	H	0.303
7	H	0.192
8	H	0.229
9	H	0.191
10	H	0.224
11	H	0.198
12	H	0.198

	x	y	z	Total
	-2.875	0.247	-1.253	3.146
CHELPG
AIM
ESP

	x	y	z
x	5.712	0.120	-0.277
y	0.120	4.598	0.025
z	-0.277	0.025	4.140

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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