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	hartrees
Energy at 0K	-192.068740
Energy at 298.15K	-192.074613
Nuclear repulsion energy	81.334015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3933	3755	55.98
2	A	3870	3695	34.19
3	A	3744	3575	195.17
4	A	3158	3016	26.04
5	A	3114	2973	36.76
6	A	3039	2902	46.55
7	A	1692	1615	56.74
8	A	1525	1456	4.13
9	A	1511	1443	2.77
10	A	1488	1421	2.71
11	A	1378	1316	31.22
12	A	1189	1135	1.27
13	A	1098	1048	6.74
14	A	1066	1018	118.59
15	A	634	605	175.22
16	A	506	483	24.64
17	A	272	260	215.03
18	A	194	185	19.56
19	A	179	171	44.02
20	A	143	137	89.40
21	A	104	99	27.18

Atom	x (Å)	y (Å)	z (Å)
H1	-1.113	0.375	0.173
O2	-1.911	-0.091	-0.118
O3	0.809	0.753	0.141
H4	-2.288	-0.441	0.693
H5	0.781	1.163	-0.730
C6	1.233	-0.592	-0.029
H7	2.182	-0.656	-0.572
H8	1.385	-1.002	0.969
H9	0.472	-1.190	-0.540

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9692	1.9586	1.5221	2.2410	2.5448	3.5316	2.9615	2.3386
O2	0.9692		2.8597	0.9607	3.0320	3.1848	4.1568	3.5890	2.6581
O3	1.9586	2.8597		3.3643	0.9629	1.4205	2.0932	2.0248	2.0871
H4	1.5221	0.9607	3.3643		3.7435	3.5969	4.6502	3.7259	3.1139
H5	2.2410	3.0320	0.9629	3.7435		1.9421	2.3011	2.8176	2.3809
C6	2.5448	3.1848	1.4205	3.5969	1.9421		1.0953	1.0907	1.0948
H7	3.5316	4.1568	2.0932	4.6502	2.3011	1.0953		1.7695	1.7919
H8	2.9615	3.5890	2.0248	3.7259	2.8176	1.0907	1.7695		1.7745
H9	2.3386	2.6581	2.0871	3.1139	2.3809	1.0948	1.7919	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.130	H1	O3	H5	93.937
H1	O3	C6	96.420	O2	H1	O3	153.671
O3	C6	H7	111.971	O3	C6	H8	106.744
O3	C6	H9	111.500	H5	O3	C6	107.595
H7	C6	H8	108.089	H7	C6	H9	109.803
H8	C6	H9	108.574

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

using model chemistry: B1B95/6-31G**

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	0.320
2	O	-0.661
3	O	-0.546
4	H	0.305
5	H	0.331
6	C	-0.140
7	H	0.116
8	H	0.138
9	H	0.136

	x	y	z	Total
	1.584	-0.471	0.277	1.676
CHELPG
AIM
ESP

	x	y	z
x	3.646	0.041	-0.194
y	0.041	3.036	-0.249
z	-0.194	-0.249	3.109

<r²>	83.609
(<r²>)^1/2	9.144

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

using model chemistry: B1B95/6-31G**

States and conformations

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