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	hartrees
Energy at 0K	-192.142457
Energy at 298.15K	-192.147562
HF Energy	-192.142457
Nuclear repulsion energy	77.958414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3663	4.46
2	A'	3604	3549	412.85
3	A'	3042	2996	44.76
4	A'	2920	2875	88.99
5	A'	1615	1591	68.58
6	A'	1479	1457	2.85
7	A'	1443	1421	5.33
8	A'	1399	1377	29.33
9	A'	1091	1074	7.18
10	A'	1022	1006	104.08
11	A'	269	265	200.63
12	A'	151	148	3.00
13	A'	73	72	28.08
14	A"	3826	3767	65.66
15	A"	2961	2916	75.60
16	A"	1463	1441	1.73
17	A"	1146	1128	0.35
18	A"	652	642	90.05
19	A"	194	191	1.61
20	A"	77	76	12.85
21	A"	62	61	45.40

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.368	0.000
O2	-0.969	0.298	0.000
O3	1.952	0.700	0.000
C4	-1.311	-1.085	0.000
H5	2.139	1.259	0.765
H6	2.139	1.259	-0.765
H7	-2.403	-1.149	0.000
H8	-0.934	-1.606	-0.893
H9	-0.934	-1.606	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9718	1.9794	1.9571	2.4401	2.4401	2.8420	2.3601	2.3601
O2	0.9718		2.9482	1.4243	3.3422	3.3422	2.0371	2.1038	2.1038
O3	1.9794	2.9482		3.7186	0.9657	0.9657	4.7307	3.8003	3.8003
C4	1.9571	1.4243	3.7186		4.2404	4.2404	1.0939	1.1010	1.1010
H5	2.4401	3.3422	0.9657	4.2404		1.5292	5.1976	4.5171	4.2038
H6	2.4401	3.3422	0.9657	4.2404	1.5292		5.1976	4.2038	4.5171
H7	2.8420	2.0371	4.7307	1.0939	5.1976	5.1976		1.7790	1.7790
H8	2.3601	2.1038	3.8003	1.1010	4.5171	4.2038	1.7790		1.7866
H9	2.3601	2.1038	3.8003	1.1010	4.2038	4.5171	1.7790	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.039	H1	O3	H5	106.769
H1	O3	H6	106.769	O2	H1	O3	174.522
O2	C4	H7	107.256	O2	C4	H8	112.201
O2	C4	H9	112.201	H5	O3	H6	104.696
H7	C4	H8	108.291	H7	C4	H9	108.291
H8	C4	H9	108.457

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

using model chemistry: B97D3/aug-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	0.297
2	O	-0.494
3	O	-0.340
4	C	-0.307
5	H	0.166
6	H	0.166
7	H	0.185
8	H	0.163
9	H	0.163

	x	y	z	Total
	2.341	0.783	0.000	2.469
CHELPG
AIM
ESP

	x	y	z
x	5.210	0.480	0.000
y	0.480	5.095	0.000
z	0.000	0.000	4.547

<r²>	100.454
(<r²>)^1/2	10.023

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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