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	hartrees
Energy at 0K	-231.561548
Energy at 298.15K	-231.569335
Nuclear repulsion energy	83.718046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3779	87.56
2	A	3673	3563	458.55
3	A	3122	3029	15.29
4	A	3121	3028	18.68
5	A	3038	2947	0.01
6	A	3033	2942	95.93
7	A	2990	2901	65.16
8	A	2982	2892	46.51
9	A	1646	1597	43.70
10	A	1514	1469	3.66
11	A	1499	1454	12.38
12	A	1495	1450	15.39
13	A	1491	1446	0.80
14	A	1486	1442	0.08
15	A	1464	1420	1.04
16	A	1273	1235	6.77
17	A	1196	1160	5.99
18	A	1189	1154	77.05
19	A	1164	1129	0.02
20	A	1112	1079	66.37
21	A	929	901	52.63
22	A	624	606	58.14
23	A	415	402	7.46
24	A	335	325	88.15
25	A	241	234	14.59
26	A	200	194	0.00
27	A	147	143	2.73
28	A	116	113	109.26
29	A	43	42	7.54
30	A	38	37	7.76

Atom	x (Å)	y (Å)	z (Å)
H1	-1.497	0.000	-0.051
O2	-2.446	0.000	0.153
O3	0.404	0.000	-0.291
C4	1.094	-1.181	0.073
C5	1.094	1.181	0.073
H6	-2.890	-0.000	-0.698
H7	1.253	-1.228	1.155
H8	0.480	-2.024	-0.234
H9	2.064	-1.238	-0.431
H10	0.480	2.024	-0.234
H11	1.253	1.228	1.155
H12	2.064	1.238	-0.431

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9702	1.9161	2.8505	2.8505	1.5354	3.2445	2.8354	3.7897	2.8354	3.2445	3.7897
O2	0.9702		2.8839	3.7325	3.7325	0.9597	4.0241	3.5786	4.7132	3.5786	4.0241	4.7132
O3	1.9161	2.8839		1.4158	1.4158	3.3184	2.0789	2.0264	2.0759	2.0264	2.0789	2.0759
C4	2.8505	3.7325	1.4158		2.3627	4.2259	1.0949	1.0872	1.0949	3.2783	2.6464	2.6550
C5	2.8505	3.7325	1.4158	2.3627		4.2259	2.6464	3.2783	2.6550	1.0872	1.0949	1.0949
H6	1.5354	0.9597	3.3184	4.2259	4.2259		4.7014	3.9579	5.1132	3.9579	4.7014	5.1132
H7	3.2445	4.0241	2.0789	1.0949	2.6464	4.7014		1.7781	1.7819	3.6205	2.4568	3.0428
H8	2.8354	3.5786	2.0264	1.0872	3.2783	3.9579	1.7781		1.7797	4.0483	3.6205	3.6320
H9	3.7897	4.7132	2.0759	1.0949	2.6550	5.1132	1.7819	1.7797		3.6320	3.0428	2.4760
H10	2.8354	3.5786	2.0264	3.2783	1.0872	3.9579	3.6205	4.0483	3.6320		1.7781	1.7797
H11	3.2445	4.0241	2.0789	2.6464	1.0949	4.7014	2.4568	3.6205	3.0428	1.7781		1.7819
H12	3.7897	4.7132	2.0759	2.6550	1.0949	5.1132	3.0428	3.6320	2.4760	1.7797	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.419	H1	O3	C4	116.835
H1	O3	C5	116.835	O2	H1	O3	175.072
O3	C4	H7	111.147	O3	C4	H8	107.386
O3	C4	H9	110.906	O3	C5	H10	107.386
O3	C5	H11	111.147	O3	C5	H12	110.906
C4	O3	C5	113.109	H7	C4	H8	109.148
H7	C4	H9	108.921	H8	C4	H9	109.293
H10	C5	H11	109.148	H10	C5	H12	109.293
H11	C5	H12	108.921

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

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.600
4	C	0.166
5	C	0.166
6	H	0.000
7	H	0.043
8	H	0.049
9	H	0.043
10	H	0.049
11	H	0.043
12	H	0.043

	x	y	z	Total
	2.740	0.000	-1.046	2.933
CHELPG
AIM
ESP

	x	y	z
x	4.554	0.000	-0.039
y	0.000	5.698	0.000
z	-0.039	0.000	4.509

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-311+G(3df,2pd)

States and conformations

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