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	hartrees
Energy at 0K	-230.197470
Energy at 298.15K	-230.205204
HF Energy	-230.197470
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	132.898948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4197	3797	139.08
2	A	4055	3668	256.06
3	A	3256	2945	29.59
4	A	3254	2943	37.03
5	A	3181	2877	125.36
6	A	3180	2876	0.29
7	A	3141	2841	70.95
8	A	3128	2830	50.90
9	A	1767	1598	72.33
10	A	1635	1479	1.36
11	A	1623	1468	2.89
12	A	1620	1466	12.26
13	A	1619	1465	10.62
14	A	1609	1455	0.02
15	A	1588	1436	4.85
16	A	1393	1260	14.01
17	A	1326	1199	147.93
18	A	1304	1180	11.12
19	A	1267	1146	0.00
20	A	1216	1100	58.76
21	A	1024	927	55.83
22	A	558	505	84.43
23	A	442	400	5.66
24	A	294	266	80.73
25	A	251	227	15.97
26	A	196	177	0.01
27	A	121	109	1.25
28	A	109	99	114.67
29	A	39	36	5.96
30	A	30	27	6.85

Atom	x (Å)	y (Å)	z (Å)
H1	1.625	-0.016	0.033
O2	2.566	-0.008	0.127
O3	-0.417	-0.004	-0.163
C4	-1.130	1.177	0.038
C5	-1.161	-1.165	0.039
H6	2.919	-0.018	-0.744
H7	-1.509	1.238	1.055
H8	-0.458	2.004	-0.136
H9	-1.967	1.250	-0.651
H10	-0.511	-2.009	-0.135
H11	-1.541	-1.215	1.056
H12	-2.000	-1.216	-0.650

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9457	2.0518	3.0028	3.0145	1.5091	3.5268	2.9063	3.8702	2.9273	3.5370	3.8800
O2	0.9457		2.9975	3.8830	3.9043	0.9402	4.3611	3.6416	4.7690	3.6808	4.3806	4.7875
O3	2.0518	2.9975		1.3941	1.3941	3.3860	2.0538	2.0080	2.0529	2.0081	2.0538	2.0529
C4	3.0028	3.8830	1.3941		2.3421	4.2938	1.0866	1.0797	1.0867	3.2505	2.6323	2.6378
C5	3.0145	3.9043	1.3941	2.3421		4.3100	2.6320	3.2504	2.6380	1.0798	1.0866	1.0867
H6	1.5091	0.9402	3.3860	4.2938	4.3100		4.9415	3.9827	5.0490	4.0127	4.9559	5.0638
H7	3.5268	4.3611	2.0538	1.0866	2.6320	4.9415		1.7628	1.7666	3.5995	2.4540	3.0285
H8	2.9063	3.6416	2.0080	1.0797	3.2504	3.9827	1.7628		1.7639	4.0134	3.5995	3.6073
H9	3.8702	4.7690	2.0529	1.0867	2.6380	5.0490	1.7666	1.7639		3.6073	3.0294	2.4670
H10	2.9273	3.6808	2.0081	3.2505	1.0798	4.0127	3.5995	4.0134	3.6073		1.7628	1.7638
H11	3.5370	4.3806	2.0538	2.6323	1.0866	4.9559	2.4540	3.5995	3.0294	1.7628		1.7665
H12	3.8800	4.7875	2.0529	2.6378	1.0867	5.0638	3.0285	3.6073	2.4670	1.7638	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	106.298	H1	O3	C4	120.030
H1	O3	C5	120.853	O2	H1	O3	179.161
O3	C4	H7	111.166	O3	C4	H8	107.848
O3	C4	H9	111.082	O3	C5	H10	107.854
O3	C5	H11	111.169	O3	C5	H12	111.088
C4	O3	C5	114.279	H7	C4	H8	108.923
H7	C4	H9	108.755	H8	C4	H9	109.019
H10	C5	H11	108.921	H10	C5	H12	109.008
H11	C5	H12	108.751

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

using model chemistry: HF/daug-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	0.776
2	O	-0.771
3	O	-0.462
4	C	-1.669
5	C	-1.670
6	H	-0.119
7	H	0.586
8	H	0.697
9	H	0.676
10	H	0.695
11	H	0.587
12	H	0.673

	x	y	z	Total
	-2.920	-0.009	-1.235	3.171
CHELPG
AIM
ESP

	x	y	z
x	5.913	0.008	-0.069
y	0.008	6.138	0.001
z	-0.069	0.001	5.282

<r²>	145.142
(<r²>)^1/2	12.047

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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