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	hartrees
Energy at 0K	-191.160358
Energy at 298.15K	-191.165327
HF Energy	-191.160358
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.042074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4119	3726	32.52
2	A'	4108	3716	287.94
3	A'	3232	2923	54.97
4	A'	3132	2833	76.71
5	A'	1750	1583	98.42
6	A'	1630	1474	4.14
7	A'	1607	1453	6.68
8	A'	1517	1372	42.34
9	A'	1189	1075	10.50
10	A'	1180	1067	124.00
11	A'	197	178	220.82
12	A'	130	117	16.42
13	A'	64	58	34.47
14	A"	4215	3813	110.62
15	A"	3170	2868	82.64
16	A"	1619	1464	2.45
17	A"	1279	1157	2.69
18	A"	608	550	144.48
19	A"	180	163	7.22
20	A"	86	78	13.11
21	A"	61	55	30.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.411	0.000
O2	-0.938	0.500	0.000
O3	2.100	0.276	0.000
C4	-1.539	-0.759	0.000
H5	2.551	0.612	0.755
H6	2.551	0.612	-0.755
H7	-2.611	-0.613	0.000
H8	-1.274	-1.336	-0.882
H9	-1.274	-1.336	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9425	2.1042	1.9334	2.6683	2.6683	2.8041	2.3348	2.3348
O2	0.9425		3.0464	1.3949	3.5721	3.5721	2.0085	2.0639	2.0639
O3	2.1042	3.0464		3.7836	0.9415	0.9415	4.7936	3.8416	3.8416
C4	1.9334	1.3949	3.7836		4.3800	4.3800	1.0812	1.0866	1.0866
H5	2.6683	3.5721	0.9415	4.3800		1.5095	5.3587	4.5941	4.2946
H6	2.6683	3.5721	0.9415	4.3800	1.5095		5.3587	4.2946	4.5941
H7	2.8041	2.0085	4.7936	1.0812	5.3587	5.3587		1.7571	1.7571
H8	2.3348	2.0639	3.8416	1.0866	4.5941	4.2946	1.7571		1.7632
H9	2.3348	2.0639	3.8416	1.0866	4.2946	4.5941	1.7571	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.105	H1	O3	H5	117.109
H1	O3	H6	117.109	O2	H1	O3	178.251
O2	C4	H7	107.748	O2	C4	H8	111.955
O2	C4	H9	111.955	H5	O3	H6	106.569
H7	C4	H8	108.299	H7	C4	H9	108.299
H8	C4	H9	108.457

All results from a given calculation for CH₃OHH₂O (methanol water dimer)

using model chemistry: HF/daug-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	0.315
2	O	-0.906
3	O	-0.559
4	C	-1.143
5	H	0.192
6	H	0.192
7	H	0.616
8	H	0.646
9	H	0.646

	x	y	z	Total
	2.956	-0.240	0.000	2.965
CHELPG
AIM
ESP

	x	y	z
x	4.401	0.281	0.000
y	0.281	4.050	0.000
z	0.000	0.000	3.900

<r²>	103.779
(<r²>)^1/2	10.187

All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)