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	hartrees
Energy at 0K	-192.176447
Energy at 298.15K
HF Energy	-192.176447
Nuclear repulsion energy	79.226602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3878	3708	8.54
2	A'	3777	3611	428.01
3	A'	3116	2979	46.59
4	A'	2999	2867	73.80
5	A'	1643	1571	71.92
6	A'	1524	1457	3.43
7	A'	1489	1424	6.62
8	A'	1448	1385	33.41
9	A'	1132	1082	0.52
10	A'	1105	1056	108.93
11	A'	266	254	223.11
12	A'	188	180	5.56
13	A'	64	62	30.37
14	A"	3981	3806	73.46
15	A"	3045	2911	76.93
16	A"	1495	1429	1.69
17	A"	1188	1135	0.86
18	A"	701	670	108.19
19	A"	206	197	0.29
20	A"	45	43	62.20
21	A"	56i	54i	1.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.456	0.000
O2	-0.961	0.436	0.000
O3	1.986	0.434	0.000
C4	-1.382	-0.903	0.000
H5	2.321	0.907	0.760
H6	2.321	0.907	-0.760
H7	-2.472	-0.907	0.000
H8	-1.040	-1.453	-0.885
H9	-1.040	-1.453	0.885

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9611	1.9865	1.9385	2.4832	2.4832	2.8226	2.3466	2.3466
O2	0.9611		2.9472	1.4042	3.4011	3.4011	2.0215	2.0873	2.0873
O3	1.9865	2.9472		3.6244	0.9553	0.9553	4.6555	3.6743	3.6743
C4	1.9385	1.4042	3.6244		4.1911	4.1911	1.0896	1.0964	1.0964
H5	2.4832	3.4011	0.9553	4.1911		1.5195	5.1803	4.4233	4.1081
H6	2.4832	3.4011	0.9553	4.1911	1.5195		5.1803	4.1081	4.4233
H7	2.8226	2.0215	4.6555	1.0896	5.1803	5.1803		1.7696	1.7696
H8	2.3466	2.0873	3.6743	1.0964	4.4233	4.1081	1.7696		1.7700
H9	2.3466	2.0873	3.6743	1.0964	4.1081	4.4233	1.7696	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.637	H1	O3	H5	110.154
H1	O3	H6	110.154	O2	H1	O3	178.197
O2	C4	H7	107.650	O2	C4	H8	112.594
O2	C4	H9	112.594	H5	O3	H6	105.369
H7	C4	H8	108.096	H7	C4	H9	108.096
H8	C4	H9	107.639

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

using model chemistry: wB97X-D/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	0.205
2	O	-0.388
3	O	-0.386
4	C	-0.008
5	H	0.220
6	H	0.220
7	H	0.070
8	H	0.033
9	H	0.033

	x	y	z	Total
	2.727	0.783	0.000	2.837
CHELPG
AIM
ESP

	x	y	z
x	4.253	0.439	0.000
y	0.439	3.928	0.000
z	0.000	0.000	3.699

<r²>	95.384
(<r²>)^1/2	9.766

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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