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	hartrees
Energy at 0K	-191.152166
Energy at 298.15K	-191.157543
HF Energy	-191.152166
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.788077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4199	3815	114.01
2	A	4167	3786	66.53
3	A	4056	3685	243.62
4	A	3276	2976	33.46
5	A	3218	2924	67.11
6	A	3164	2875	60.37
7	A	1749	1590	75.61
8	A	1630	1481	4.28
9	A	1621	1473	3.15
10	A	1615	1468	9.89
11	A	1479	1344	39.64
12	A	1283	1166	2.67
13	A	1161	1055	106.17
14	A	1153	1047	64.58
15	A	592	538	150.06
16	A	369	335	138.24
17	A	279	254	120.56
18	A	163	148	2.37
19	A	118	108	145.13
20	A	55	50	21.04
21	A	41	37	7.16

Atom	x (Å)	y (Å)	z (Å)
H1	1.232	0.187	0.027
O2	2.101	-0.183	0.105
O3	-0.716	0.677	-0.098
H4	2.554	0.047	-0.688
H5	-0.998	1.302	0.547
C6	-1.477	-0.504	0.002
H7	-2.527	-0.313	-0.197
H8	-1.103	-1.193	-0.740
H9	-1.377	-0.961	0.981

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9476	2.0120	1.5096	2.5468	2.7961	3.7985	2.8188	3.0052
O2	0.9476		2.9517	0.9414	3.4646	3.5943	4.6395	3.4643	3.6697
O3	2.0120	2.9517		3.3815	0.9415	1.4084	2.0664	2.0146	2.0691
H4	1.5096	0.9414	3.3815		3.9644	4.1267	5.1169	3.8617	4.3873
H5	2.5468	3.4646	0.9415	3.9644		1.9462	2.3451	2.8094	2.3351
C6	2.7961	3.5943	1.4084	4.1267	1.9462		1.0850	1.0798	1.0849
H7	3.7985	4.6395	2.0664	5.1169	2.3451	1.0850		1.7595	1.7691
H8	2.8188	3.4643	2.0146	3.8617	2.8094	1.0798	1.7595		1.7578
H9	3.0052	3.6697	2.0691	4.3873	2.3351	1.0849	1.7691	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.095	H1	O3	H5	114.172
H1	O3	C6	108.374	O2	H1	O3	171.027
O3	C6	H7	111.281	O3	C6	H8	107.388
O3	C6	H9	111.519	H5	O3	C6	110.248
H7	C6	H8	108.737	H7	C6	H9	109.235
H8	C6	H9	108.591

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

using model chemistry: HF/TZVP

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	0.303
2	O	-0.584
3	O	-0.498
4	H	0.269
5	H	0.292
6	C	-0.025
7	H	0.071
8	H	0.095
9	H	0.076

	x	y	z	Total
	-3.176	1.075	-0.778	3.442
CHELPG
AIM
ESP

	x	y	z
x	3.691	-0.001	-0.154
y	-0.001	3.209	0.042
z	-0.154	0.042	3.139

<r²>	100.256
(<r²>)^1/2	10.013

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

using model chemistry: HF/TZVP

States and conformations

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