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	hartrees
Energy at 0K	-192.138004
Energy at 298.15K	-192.143767
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	80.082327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3666	57.36
2	A	3729	3584	18.14
3	A	3463	3329	439.61
4	A	3191	3067	20.61
5	A	3128	3006	63.92
6	A	3041	2923	59.32
7	A	1620	1557	105.33
8	A	1518	1459	7.01
9	A	1514	1455	8.96
10	A	1491	1433	1.44
11	A	1338	1286	31.67
12	A	1152	1107	0.21
13	A	1071	1030	63.02
14	A	994	955	129.69
15	A	804	773	183.04
16	A	438	421	141.97
17	A	328	315	162.02
18	A	246	236	5.54
19	A	160	154	184.59
20	A	71	69	30.17
21	A	58	56	8.00

Atom	x (Å)	y (Å)	z (Å)
H1	1.072	0.247	0.058
O2	1.956	-0.198	0.108
O3	-0.600	0.693	-0.075
H4	2.473	-0.039	-0.703
H5	-1.024	1.449	0.376
C6	-1.424	-0.519	-0.002
H7	-2.364	-0.390	-0.553
H8	-0.829	-1.307	-0.468
H9	-1.633	-0.799	1.040

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9911	1.7354	1.6201	2.4371	2.6112	3.5472	2.5110	3.0616
O2	0.9911		2.7130	0.9748	3.4157	3.3968	4.3744	3.0528	3.7566
O3	1.7354	2.7130		3.2208	0.9775	1.4674	2.1240	2.0508	2.1297
H4	1.6201	0.9748	3.2208		3.9508	3.9885	4.8520	3.5453	4.5251
H5	2.4371	3.4157	0.9775	3.9508		2.0439	2.4576	2.8891	2.4220
C6	2.6112	3.3968	1.4674	3.9885	2.0439		1.0977	1.0915	1.0983
H7	3.5472	4.3744	2.1240	4.8520	2.4576	1.0977		1.7899	1.7996
H8	2.5110	3.0528	2.0508	3.5453	2.8891	1.0915	1.7899		1.7827
H9	3.0616	3.7566	2.1297	4.5251	2.4220	1.0983	1.7996	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	110.993	H1	O3	H5	125.546
H1	O3	C6	108.943	O2	H1	O3	168.157
O3	C6	H7	110.975	O3	C6	H8	105.595
O3	C6	H9	111.404	H5	O3	C6	111.869
H7	C6	H8	109.686	H7	C6	H9	110.069
H8	C6	H9	108.995

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

using model chemistry: B3LYP/LANL2DZ

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	0.403
2	O	-0.772
3	O	-0.551
4	H	0.333
5	H	0.369
6	C	-0.440
7	H	0.206
8	H	0.245
9	H	0.209

	x	y	z	Total
	-3.596	1.160	-0.833	3.869
CHELPG
AIM
ESP

	x	y	z
x	3.705	-0.144	-0.403
y	-0.144	2.835	0.055
z	-0.403	0.055	2.623

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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