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	hartrees
Energy at 0K	-231.562074
Energy at 298.15K	-231.569909
Counterpoise corrected energy	-231.561548
CP Energy at 298.15K	-231.569335
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.622246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3778	87.09
2	A	3664	3554	470.31
3	A	3123	3029	15.34
4	A	3122	3028	18.49
5	A	3038	2947	0.01
6	A	3034	2943	95.25
7	A	2991	2901	65.63
8	A	2982	2893	46.76
9	A	1652	1602	43.54
10	A	1514	1469	3.98
11	A	1498	1454	12.22
12	A	1495	1450	15.56
13	A	1491	1446	0.82
14	A	1486	1442	0.08
15	A	1464	1420	1.04
16	A	1273	1234	6.89
17	A	1196	1160	5.87
18	A	1189	1153	76.52
19	A	1164	1130	0.03
20	A	1112	1078	67.44
21	A	928	900	52.77
22	A	646	627	56.79
23	A	415	402	8.45
24	A	350	340	83.95
25	A	243	236	14.96
26	A	199	193	0.02
27	A	152	147	2.69
28	A	115	112	106.21
29	A	45	44	7.81
30	A	43	41	7.69

Atom	x (Å)	y (Å)	z (Å)
H1	1.477	0.000	-0.056
O2	2.425	-0.000	0.156
O3	-0.408	-0.000	-0.315
C4	-1.082	1.181	0.079
C5	-1.082	-1.181	0.079
H6	2.876	-0.000	-0.691
H7	-1.194	1.228	1.168
H8	-0.482	2.024	-0.254
H9	-2.073	1.238	-0.382
H10	-0.482	-2.024	-0.254
H11	-1.194	-1.228	1.168
H12	-2.073	-1.238	-0.382

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9708	1.9033	2.8224	2.8224	1.5358	3.1846	2.8245	3.7744	2.8245	3.1846	3.7745
O2	0.9708		2.8718	3.7013	3.7013	0.9597	3.9528	3.5661	4.6962	3.5661	3.9528	4.6962
O3	1.9033	2.8718		1.4161	1.4161	3.3058	2.0791	2.0266	2.0758	2.0266	2.0791	2.0758
C4	2.8224	3.7013	1.4161		2.3627	4.2020	1.0949	1.0872	1.0948	3.2784	2.6461	2.6545
C5	2.8224	3.7013	1.4161	2.3627		4.2020	2.6461	3.2784	2.6545	1.0872	1.0949	1.0948
H6	1.5358	0.9597	3.3058	4.2020	4.2020		4.6396	3.9456	5.1112	3.9456	4.6396	5.1112
H7	3.1846	3.9528	2.0791	1.0949	2.6461	4.6396		1.7782	1.7820	3.6203	2.4562	3.0422
H8	2.8245	3.5661	2.0266	1.0872	3.2784	3.9456	1.7782		1.7797	4.0487	3.6203	3.6315
H9	3.7744	4.6962	2.0758	1.0948	2.6545	5.1112	1.7820	1.7797		3.6315	3.0422	2.4751
H10	2.8245	3.5661	2.0266	3.2784	1.0872	3.9456	3.6203	4.0487	3.6315		1.7782	1.7797
H11	3.1846	3.9528	2.0791	2.6461	1.0949	4.6396	2.4562	3.6203	3.0422	1.7782		1.7820
H12	3.7745	4.6962	2.0758	2.6545	1.0948	5.1112	3.0422	3.6315	2.4751	1.7797	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.408	H1	O3	C4	115.708
H1	O3	C5	115.708	O2	H1	O3	175.152
O3	C4	H7	111.146	O3	C4	H8	107.387
O3	C4	H9	110.879	O3	C5	H10	107.387
O3	C5	H11	111.146	O3	C5	H12	110.879
C4	O3	C5	113.076	H7	C4	H8	109.158
H7	C4	H9	108.936	H8	C4	H9	109.296
H10	C5	H11	109.158	H10	C5	H12	109.296
H11	C5	H12	108.936

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

using model chemistry: B3LYPultrafine/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	0.362
2	O	-0.525
3	O	-0.631
4	C	0.153
5	C	0.153
6	H	0.171
7	H	0.054
8	H	0.058
9	H	0.047
10	H	0.058
11	H	0.054
12	H	0.047

	x	y	z	Total
	-2.709	0.000	-1.003	2.889
CHELPG
AIM
ESP

	x	y	z
x	6.612	0.000	-0.106
y	0.000	6.696	0.000
z	-0.106	0.000	5.565

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

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