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	hartrees
Energy at 0K	-192.250799
Energy at 298.15K	-192.256220
Counterpoise corrected energy	-192.250688
CP Energy at 298.15K	-192.256096
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.837918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3743	84.23
2	A	3824	3700	43.71
3	A	3646	3527	425.45
4	A	3125	3023	16.25
5	A	3069	2969	37.47
6	A	3014	2916	53.76
7	A	1648	1594	46.63
8	A	1509	1460	6.22
9	A	1499	1450	4.17
10	A	1479	1431	3.32
11	A	1366	1321	25.94
12	A	1174	1135	0.34
13	A	1077	1042	12.54
14	A	1032	999	121.71
15	A	633	612	59.42
16	A	374	362	55.80
17	A	296	286	147.54
18	A	175	170	3.33
19	A	115	111	108.25
20	A	65	63	13.53
21	A	47	45	8.81

Atom	x (Å)	y (Å)	z (Å)
H1	1.213	0.114	-0.028
O2	2.121	-0.204	0.108
O3	-0.631	0.625	-0.098
H4	2.606	0.067	-0.675
H5	-0.833	1.292	0.565
C6	-1.578	-0.442	0.003
H7	-2.593	-0.093	-0.196
H8	-1.303	-1.175	-0.751
H9	-1.542	-0.920	0.985

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9712	1.9150	1.5372	2.4336	2.8457	3.8151	2.9184	3.1120
O2	0.9712		2.8813	0.9607	3.3418	3.7074	4.7245	3.6613	3.8336
O3	1.9150	2.8813		3.3355	0.9613	1.4303	2.0911	2.0295	2.0953
H4	1.5372	0.9607	3.3355		3.8554	4.2691	5.2235	4.1028	4.5759
H5	2.4336	3.3418	0.9613	3.8554		1.9690	2.3650	2.8351	2.3604
C6	2.8457	3.7074	1.4303	4.2691	1.9690		1.0921	1.0870	1.0921
H7	3.8151	4.7245	2.0911	5.2235	2.3650	1.0921		1.7727	1.7843
H8	2.9184	3.6613	2.0295	4.1028	2.8351	1.0870	1.7727		1.7712
H9	3.1120	3.8336	2.0953	4.5759	2.3604	1.0921	1.7843	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.438	H1	O3	H5	111.197
H1	O3	C6	115.813	O2	H1	O3	172.965
O3	C6	H7	111.287	O3	C6	H8	106.655
O3	C6	H9	111.631	H5	O3	C6	109.259
H7	C6	H8	108.869	H7	C6	H9	109.556
H8	C6	H9	108.736

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.287
2	O	-0.426
3	O	-0.409
4	H	0.146
5	H	0.123
6	C	-0.501
7	H	0.244
8	H	0.283
9	H	0.254

	x	y	z	Total
	-2.675	0.887	-0.327	2.837
CHELPG
AIM
ESP

	x	y	z
x	5.218	0.178	-0.080
y	0.178	4.580	0.058
z	-0.080	0.058	4.297

<r²>	97.222
(<r²>)^1/2	9.860

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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