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	hartrees
Energy at 0K	-229.884428
Energy at 298.15K	-229.893240
Counterpoise corrected energy	-229.869449
CP Energy at 298.15K	-229.877419
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	134.846541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3396	3365	27.60
2	A	3124	3096	235.48
3	A	3068	3040	19.52
4	A	3041	3013	1.26
5	A	2991	2964	49.26
6	A	2974	2947	68.74
7	A	2929	2903	81.10
8	A	2920	2894	43.45
9	A	1692	1676	68.87
10	A	1542	1528	2.58
11	A	1534	1520	8.06
12	A	1515	1502	18.95
13	A	1499	1486	7.47
14	A	1460	1446	7.94
15	A	1423	1410	10.56
16	A	1227	1216	2.05
17	A	1146	1135	2.32
18	A	1123	1113	34.80
19	A	1116	1106	0.49
20	A	1048	1038	56.11
21	A	919	910	227.49
22	A	862	854	123.64
23	A	419	415	2.63
24	A	399	395	69.46
25	A	367	364	90.41
26	A	277	274	42.72
27	A	251	249	0.76
28	A	236	234	5.80
29	A	175	174	15.84
30	A	72	72	3.44

Atom	x (Å)	y (Å)	z (Å)
H1	1.260	-0.682	0.161
O2	2.243	-0.403	0.131
O3	-0.391	-0.232	-0.139
C4	-0.173	1.219	0.011
C5	-1.793	-0.603	0.043
H6	2.450	-0.455	-0.854
H7	-0.597	1.597	0.963
H8	0.929	1.277	0.030
H9	-0.612	1.784	-0.834
H10	-1.839	-1.698	-0.054
H11	-2.170	-0.305	1.044
H12	-2.440	-0.138	-0.728

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		1.0224	1.7370	2.3852	3.0564	1.5803	3.0471	1.9906	3.2521	3.2684	3.5612	3.8435
O2	1.0224		2.6531	2.9123	4.0421	1.0078	3.5718	2.1351	3.7238	4.2865	4.5071	4.7681
O3	1.7370	2.6531		1.4753	1.4620	2.9375	2.1453	2.0113	2.1441	2.0627	2.1373	2.1339
C4	2.3852	2.9123	1.4753		2.4387	3.2293	1.1085	1.1030	1.1074	3.3608	2.7167	2.7437
C5	3.0564	4.0421	1.4620	2.4387		4.3392	2.6678	3.3078	2.8040	1.1011	1.1093	1.1087
H6	1.5803	1.0078	2.9375	3.2293	4.3392		4.0981	2.4683	3.7933	4.5361	4.9961	4.9010
H7	3.0471	3.5718	2.1453	1.1085	2.6678	4.0981		1.8169	1.8067	3.6661	2.4701	3.0443
H8	1.9906	2.1351	2.0113	1.1030	3.3078	2.4683	1.8169		1.8379	4.0643	3.6238	3.7311
H9	3.2521	3.7238	2.1441	1.1074	2.8040	3.7933	1.8067	1.8379		3.7738	3.2124	2.6543
H10	3.2684	4.2865	2.0627	3.3608	1.1011	4.5361	3.6661	4.0643	3.7738		1.8043	1.8027
H11	3.5612	4.5071	2.1373	2.7167	1.1093	4.9961	2.4701	3.6238	3.2124	1.8043		1.8004
H12	3.8435	4.7681	2.1339	2.7437	1.1087	4.9010	3.0443	3.7311	2.6543	1.8027	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	102.230	H1	O3	C4	95.554
H1	O3	C5	145.525	O2	H1	O3	146.938
O3	C4	H7	111.472	O3	C4	H8	101.560
O3	C4	H9	111.442	O3	C5	H10	106.324
O3	C5	H11	111.711	O3	C5	H12	111.476
C4	O3	C5	112.251	H7	C4	H8	110.486
H7	C4	H9	109.239	H8	C4	H9	112.497
H10	C5	H11	109.423	H10	C5	H12	109.331
H11	C5	H12	108.530

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

using model chemistry: PBEPBE/3-21G

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	0.337
2	O	-0.644
3	O	-0.445
4	C	-0.413
5	C	-0.370
6	H	0.303
7	H	0.192
8	H	0.229
9	H	0.191
10	H	0.224
11	H	0.198
12	H	0.198

	x	y	z	Total
	-2.871	0.249	-1.256	3.144
CHELPG
AIM
ESP

	x	y	z
x	5.712	0.121	-0.277
y	0.121	4.598	0.025
z	-0.277	0.025	4.140

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/3-21G

States and conformations

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