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	hartrees
Energy at 0K	-231.571153
Energy at 298.15K	-231.578877
HF Energy	-231.571153
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.363698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3881	3736	78.11
2	A	3671	3534	417.99
3	A	3125	3008	16.50
4	A	3124	3007	19.92
5	A	3039	2926	0.03
6	A	3035	2921	102.27
7	A	2993	2881	65.05
8	A	2984	2873	45.03
9	A	1654	1592	47.39
10	A	1515	1458	2.41
11	A	1498	1442	12.71
12	A	1493	1437	12.81
13	A	1490	1435	2.10
14	A	1484	1428	0.18
15	A	1464	1409	1.37
16	A	1272	1225	6.19
17	A	1196	1151	5.90
18	A	1189	1145	82.97
19	A	1163	1120	0.06
20	A	1112	1071	61.65
21	A	930	895	53.76
22	A	619	596	68.28
23	A	414	399	6.15
24	A	314	302	79.43
25	A	239	230	15.72
26	A	200	192	0.01
27	A	150	145	1.85
28	A	115	111	108.16
29	A	37	36	6.91
30	A	25	24	2.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.539	-0.358	0.076
O2	2.494	-0.225	0.135
O3	-0.430	-0.095	-0.208
C4	-0.686	1.285	0.034
C5	-1.521	-0.963	0.063
H6	2.824	-0.371	-0.753
H7	-1.409	1.434	0.840
H8	0.252	1.756	0.318
H9	-1.067	1.781	-0.864
H10	-1.196	-1.971	-0.181
H11	-1.813	-0.926	1.117
H12	-2.399	-0.716	-0.544

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9657	2.0062	2.7666	3.1188	1.5298	3.5333	2.4865	3.4998	3.1852	3.5552	4.0020
O2	0.9657		2.9462	3.5222	4.0821	0.9589	4.2990	2.9974	4.2071	4.0935	4.4721	4.9633
O3	2.0062	2.9462		1.4248	1.4203	3.3106	2.0967	2.0418	2.0873	2.0262	2.0881	2.0917
C4	2.7666	3.5222	1.4248		2.3986	3.9607	1.0931	1.0880	1.0939	3.3026	2.7083	2.6966
C5	3.1188	4.0821	1.4203	2.3986		4.4602	2.5227	3.2563	2.9322	1.0863	1.0948	1.0951
H6	1.5298	0.9589	3.3106	3.9607	4.4602		4.8699	3.5054	4.4476	4.3641	5.0306	5.2382
H7	3.5333	4.2990	2.0967	1.0931	2.5227	4.8699		1.7707	1.7730	3.5611	2.4108	2.7420
H8	2.4865	2.9974	2.0418	1.0880	3.2563	3.5054	1.7707		1.7717	4.0293	3.4782	3.7260
H9	3.4998	4.2071	2.0873	1.0939	2.9322	4.4476	1.7730	1.7717		3.8157	3.4373	2.8487
H10	3.1852	4.0935	2.0262	3.3026	1.0863	4.3641	3.5611	4.0293	3.8157		1.7768	1.7752
H11	3.5552	4.4721	2.0881	2.7083	1.0948	5.0306	2.4108	3.4782	3.4373	1.7768		1.7736
H12	4.0020	4.9633	2.0917	2.6966	1.0951	5.2382	2.7420	3.7260	2.8487	1.7752	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.290	H1	O3	C4	106.245
H1	O3	C5	130.288	O2	H1	O3	163.899
O3	C4	H7	112.090	O3	C4	H8	107.943
O3	C4	H9	111.258	O3	C5	H10	107.118
O3	C5	H11	111.590	O3	C5	H12	111.867
C4	O3	C5	114.928	H7	C4	H8	108.550
H7	C4	H9	108.331	H8	C4	H9	108.580
H10	C5	H11	109.102	H10	C5	H12	108.932
H11	C5	H12	108.172

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

using model chemistry: B3LYP/Def2TZVPP

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	0.231
2	O	-0.449
3	O	-0.350
4	C	-0.113
5	C	-0.113
6	H	0.187
7	H	0.094
8	H	0.117
9	H	0.093
10	H	0.117
11	H	0.094
12	H	0.092

	x	y	z	Total
	-2.853	0.009	-1.082	3.051
CHELPG
AIM
ESP

	x	y	z
x	6.330	0.012	-0.088
y	0.012	6.175	0.000
z	-0.088	0.000	5.377

<r²>	138.481
(<r²>)^1/2	11.768

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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