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	hartrees
Energy at 0K	-231.271102
Energy at 298.15K	-231.278916
Counterpoise corrected energy	-231.270462
CP Energy at 298.15K	-231.278225
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.782058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3756	69.98
2	A	3515	3479	529.13
3	A	3063	3032	13.85
4	A	3062	3032	15.37
5	A	2974	2944	0.04
6	A	2967	2937	93.64
7	A	2921	2892	66.40
8	A	2913	2884	48.11
9	A	1617	1601	34.94
10	A	1460	1446	4.98
11	A	1443	1428	12.84
12	A	1437	1423	17.42
13	A	1432	1418	0.39
14	A	1429	1415	0.13
15	A	1407	1393	0.28
16	A	1226	1213	5.60
17	A	1152	1141	4.23
18	A	1143	1131	73.08
19	A	1122	1111	0.08
20	A	1080	1070	51.40
21	A	909	900	49.41
22	A	653	647	47.19
23	A	403	399	11.94
24	A	360	356	78.26
25	A	244	242	17.90
26	A	201	199	0.06
27	A	157	156	3.40
28	A	109	108	96.43
29	A	48	48	8.51
30	A	46	45	9.34

Atom	x (Å)	y (Å)	z (Å)
H1	-1.429	-0.000	-0.093
O2	-2.375	-0.000	0.167
O3	0.424	-0.000	-0.387
C4	1.053	-1.180	0.100
C5	1.053	1.180	0.100
H6	-2.858	-0.000	-0.672
H7	1.026	-1.222	1.203
H8	0.500	-2.034	-0.307
H9	2.104	-1.231	-0.234
H10	0.500	2.034	-0.307
H11	1.025	1.222	1.203
H12	2.104	1.231	-0.234

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9815	1.8756	2.7544	2.7543	1.5420	3.0321	2.8115	3.7436	2.8113	3.0320	3.7435
O2	0.9815		2.8532	3.6259	3.6257	0.9679	3.7588	3.5540	4.6624	3.5536	3.7586	4.6623
O3	1.8756	2.8532		1.4227	1.4227	3.2941	2.0930	2.0372	2.0883	2.0372	2.0930	2.0883
C4	2.7544	3.6259	1.4227		2.3596	4.1570	1.1042	1.0958	1.1041	3.2864	2.6428	2.6510
C5	2.7543	3.6257	1.4227	2.3596		4.1569	2.6429	3.2864	2.6510	1.0958	1.1042	1.1041
H6	1.5420	0.9679	3.2941	4.1570	4.1569		4.4817	3.9430	5.1309	3.9429	4.4816	5.1308
H7	3.0321	3.7588	2.0930	1.1042	2.6429	4.4817		1.7933	1.7968	3.6271	2.4433	3.0403
H8	2.8115	3.5540	2.0372	1.0958	3.2864	3.9430	1.7933		1.7952	4.0684	3.6271	3.6384
H9	3.7436	4.6624	2.0883	1.1041	2.6510	5.1309	1.7968	1.7952		3.6384	3.0403	2.4618
H10	2.8113	3.5536	2.0372	3.2864	1.0958	3.9429	3.6271	4.0684	3.6384		1.7933	1.7952
H11	3.0320	3.7586	2.0930	2.6428	1.1042	4.4816	2.4433	3.6271	3.0403	1.7933		1.7968
H12	3.7435	4.6623	2.0883	2.6510	1.1041	5.1308	3.0403	3.6384	2.4618	1.7952	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	104.557	H1	O3	C4	112.528
H1	O3	C5	112.521	O2	H1	O3	173.644
O3	C4	H7	111.218	O3	C4	H8	107.258
O3	C4	H9	110.847	O3	C5	H10	107.258
O3	C5	H11	111.218	O3	C5	H12	110.847
C4	O3	C5	112.050	H7	C4	H8	109.198
H7	C4	H9	108.905	H8	C4	H9	109.377
H10	C5	H11	109.197	H10	C5	H12	109.377
H11	C5	H12	108.905

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

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	0.351
2	O	-0.495
3	O	-0.629
4	C	0.207
5	C	0.207
6	H	0.153
7	H	0.037
8	H	0.038
9	H	0.028
10	H	0.038
11	H	0.037
12	H	0.028

	x	y	z	Total
	2.518	-0.000	-0.903	2.675
CHELPG
AIM
ESP

	x	y	z
x	7.016	0.000	0.116
y	0.000	7.066	0.000
z	0.116	0.000	5.821

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

States and conformations

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