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	hartrees
Energy at 0K	-231.484972
Energy at 298.15K	-231.492894
Counterpoise corrected energy	-231.483907
CP Energy at 298.15K	-231.491720
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.808703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3892	3747	94.26
2	A	3640	3504	492.10
3	A	3144	3027	17.36
4	A	3144	3026	19.64
5	A	3060	2946	0.01
6	A	3056	2942	104.67
7	A	3006	2894	69.92
8	A	2996	2885	53.51
9	A	1632	1571	51.39
10	A	1515	1459	3.77
11	A	1499	1443	13.73
12	A	1498	1442	16.85
13	A	1491	1436	1.26
14	A	1487	1432	0.07
15	A	1464	1410	2.11
16	A	1270	1223	6.73
17	A	1195	1151	5.75
18	A	1190	1146	87.59
19	A	1163	1119	0.02
20	A	1114	1072	62.45
21	A	929	894	55.42
22	A	675	650	80.26
23	A	415	400	10.43
24	A	357	343	101.72
25	A	253	243	24.80
26	A	200	193	0.10
27	A	166	160	2.31
28	A	124	120	133.60
29	A	49	47	12.07
30	A	48	46	12.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.436	-0.000	-0.082
O2	-2.381	-0.000	0.162
O3	0.417	-0.000	-0.359
C4	1.059	-1.186	0.092
C5	1.059	1.186	0.092
H6	-2.869	-0.000	-0.669
H7	1.075	-1.233	1.191
H8	0.487	-2.030	-0.296
H9	2.090	-1.239	-0.286
H10	0.486	2.030	-0.296
H11	1.075	1.233	1.191
H12	2.090	1.239	-0.286

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9759	1.8731	2.7680	2.7679	1.5492	3.0732	2.8040	3.7425	2.8038	3.0731	3.7425
O2	0.9759		2.8455	3.6393	3.6391	0.9641	3.8106	3.5430	4.6606	3.5427	3.8104	4.6605
O3	1.8731	2.8455		1.4223	1.4223	3.3007	2.0871	2.0322	2.0832	2.0322	2.0871	2.0832
C4	2.7680	3.6393	1.4223		2.3717	4.1738	1.0992	1.0915	1.0991	3.2895	2.6568	2.6620
C5	2.7679	3.6391	1.4223	2.3717		4.1737	2.6568	3.2895	2.6620	1.0915	1.0992	1.0991
H6	1.5492	0.9641	3.3007	4.1738	4.1737		4.5318	3.9399	5.1260	3.9398	4.5317	5.1259
H7	3.0732	3.8106	2.0871	1.0992	2.6568	4.5318		1.7862	1.7918	3.6339	2.4667	3.0535
H8	2.8040	3.5430	2.0322	1.0915	3.2895	3.9399	1.7862		1.7876	4.0600	3.6339	3.6411
H9	3.7425	4.6606	2.0832	1.0991	2.6620	5.1260	1.7918	1.7876		3.6411	3.0535	2.4783
H10	2.8038	3.5427	2.0322	3.2895	1.0915	3.9398	3.6339	4.0600	3.6411		1.7862	1.7876
H11	3.0731	3.8104	2.0871	2.6568	1.0992	4.5317	2.4667	3.6339	3.0535	1.7862		1.7918
H12	3.7425	4.6605	2.0832	2.6620	1.0991	5.1259	3.0535	3.6411	2.4783	1.7876	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.978	H1	O3	C4	113.568
H1	O3	C5	113.562	O2	H1	O3	174.025
O3	C4	H7	111.078	O3	C4	H8	107.145
O3	C4	H9	110.767	O3	C5	H10	107.145
O3	C5	H11	111.078	O3	C5	H12	110.767
C4	O3	C5	112.971	H7	C4	H8	109.243
H7	C4	H9	109.188	H8	C4	H9	109.377
H10	C5	H11	109.243	H10	C5	H12	109.378
H11	C5	H12	109.188

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.430
2	O	-0.772
3	O	-0.422
4	C	-0.217
5	C	-0.217
6	H	0.343
7	H	0.139
8	H	0.156
9	H	0.132
10	H	0.156
11	H	0.139
12	H	0.132

	x	y	z	Total
	2.804	-0.000	-1.077	3.004
CHELPG
AIM
ESP

	x	y	z
x	6.087	0.000	0.094
y	0.000	6.029	0.000
z	0.094	0.000	5.070

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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