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	hartrees
Energy at 0K	-192.073866
Energy at 298.15K	-192.079200
Nuclear repulsion energy	79.097409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3656	12.97
2	A'	3693	3550	461.28
3	A'	3111	2991	52.18
4	A'	2971	2856	82.83
5	A'	1651	1587	60.37
6	A'	1494	1436	1.97
7	A'	1465	1409	14.76
8	A'	1438	1382	37.74
9	A'	1132	1088	42.89
10	A'	1110	1067	65.88
11	A'	281	270	218.37
12	A'	195	188	9.30
13	A'	69	66	39.64
14	A"	3905	3754	60.18
15	A"	3017	2900	97.06
16	A"	1465	1408	0.97
17	A"	1163	1118	0.90
18	A"	742	713	108.30
19	A"	226	218	5.74
20	A"	104	100	20.98
21	A"	62	60	45.88

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.363	0.000
O2	-0.962	0.224	0.000
O3	1.840	0.828	0.000
C4	-1.183	-1.158	0.000
H5	1.944	1.417	0.758
H6	1.944	1.417	-0.758
H7	-2.270	-1.327	0.000
H8	-0.771	-1.669	-0.892
H9	-0.771	-1.669	0.892

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9721	1.8976	1.9273	2.3375	2.3375	2.8301	2.3494	2.3494
O2	0.9721		2.8662	1.4002	3.2313	3.2313	2.0291	2.1016	2.1016
O3	1.8976	2.8662		3.6169	0.9660	0.9660	4.6403	3.7208	3.7208
C4	1.9273	1.4002	3.6169		4.1213	4.1213	1.0998	1.1076	1.1076
H5	2.3375	3.2313	0.9660	4.1213		1.5163	5.0853	4.4291	4.1123
H6	2.3375	3.2313	0.9660	4.1213	1.5163		5.0853	4.1123	4.4291
H7	2.8301	2.0291	4.6403	1.0998	5.0853	5.0853		1.7775	1.7775
H8	2.3494	2.1016	3.7208	1.1076	4.4291	4.1123	1.7775		1.7849
H9	2.3494	2.1016	3.7208	1.1076	4.1123	4.4291	1.7775	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.293	H1	O3	H5	104.692
H1	O3	H6	104.692	O2	H1	O3	174.046
O2	C4	H7	107.914	O2	C4	H8	113.349
O2	C4	H9	113.349	H5	O3	H6	103.402
H7	C4	H8	107.270	H7	C4	H9	107.270
H8	C4	H9	107.365

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

using model chemistry: B1B95/cc-pVDZ

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	0.124
2	O	-0.318
3	O	-0.236
4	C	0.081
5	H	0.156
6	H	0.156
7	H	0.027
8	H	0.004
9	H	0.004

	x	y	z	Total
	2.358	1.333	0.000	2.709
CHELPG
AIM
ESP

	x	y	z
x	3.514	0.511	0.000
y	0.511	3.497	0.000
z	0.000	0.000	3.202

<r²>	95.640
(<r²>)^1/2	9.780

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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