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	hartrees
Energy at 0K	-192.178895
Energy at 298.15K	-192.184462
Counterpoise corrected energy	-192.177701
CP Energy at 298.15K	-192.183109
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.075033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3755	91.67
2	A	3839	3702	44.38
3	A	3655	3524	435.69
4	A	3150	3037	18.13
5	A	3091	2980	42.56
6	A	3027	2919	57.69
7	A	1632	1574	60.11
8	A	1511	1457	6.22
9	A	1503	1449	4.60
10	A	1484	1431	5.61
11	A	1358	1310	28.79
12	A	1176	1134	0.22
13	A	1075	1036	21.84
14	A	1042	1005	130.49
15	A	682	657	96.94
16	A	413	398	72.29
17	A	306	295	186.96
18	A	194	187	2.06
19	A	129	124	143.25
20	A	74	72	22.52
21	A	55	53	13.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.180	0.123	-0.033
O2	2.087	-0.207	0.107
O3	-0.631	0.643	-0.101
H4	2.594	0.071	-0.664
H5	-0.822	1.286	0.593
C6	-1.547	-0.455	0.003
H7	-2.582	-0.123	-0.142
H8	-1.284	-1.154	-0.792
H9	-1.454	-0.967	0.968

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9752	1.8849	1.5495	2.3990	2.7869	3.7707	2.8766	3.0209
O2	0.9752		2.8548	0.9640	3.3058	3.6433	4.6757	3.6152	3.7224
O3	1.8849	2.8548		3.3232	0.9656	1.4333	2.0961	2.0328	2.1008
H4	1.5495	0.9640	3.3232		3.8379	4.2270	5.2056	4.0692	4.4865
H5	2.3990	3.3058	0.9656	3.8379		1.9757	2.3708	2.8436	2.3703
C6	2.7869	3.6433	1.4333	4.2270	1.9757		1.0964	1.0911	1.0964
H7	3.7707	4.6757	2.0961	5.2056	2.3708	1.0964		1.7801	1.7933
H8	2.8766	3.6152	2.0328	4.0692	2.8436	1.0911	1.7801		1.7785
H9	3.0209	3.7224	2.1008	4.4865	2.3703	1.0964	1.7933	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.076	H1	O3	H5	110.413
H1	O3	C6	113.556	O2	H1	O3	172.650
O3	C6	H7	111.213	O3	C6	H8	106.483
O3	C6	H9	111.598	H5	O3	C6	109.335
H7	C6	H8	108.922	H7	C6	H9	109.729
H8	C6	H9	108.786

All results from a given calculation for H₂OCH₃OH (water methanol dimer)

using model chemistry: B3LYP/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	0.427
2	O	-0.769
3	O	-0.590
4	H	0.345
5	H	0.361
6	C	-0.214
7	H	0.137
8	H	0.159
9	H	0.144

	x	y	z	Total
	-2.812	0.952	-0.397	2.996
CHELPG
AIM
ESP

	x	y	z
x	4.470	0.083	-0.083
y	0.083	3.802	0.070
z	-0.083	0.070	3.554

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)