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	hartrees
Energy at 0K	-192.114785
Energy at 298.15K	-192.119882
HF Energy	-192.114785
Nuclear repulsion energy	79.014372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3711	12.28
2	A'	3794	3614	441.43
3	A'	3144	2995	45.16
4	A'	3012	2869	82.09
5	A'	1629	1552	98.55
6	A'	1526	1453	4.01
7	A'	1493	1422	10.04
8	A'	1427	1360	38.97
9	A'	1127	1074	1.30
10	A'	1109	1057	125.82
11	A'	265	252	253.59
12	A'	186	177	14.94
13	A'	59	56	35.49
14	A"	4017	3826	96.37
15	A"	3066	2921	77.53
16	A"	1503	1431	2.11
17	A"	1189	1133	0.41
18	A"	721	687	174.68
19	A"	211	201	0.57
20	A"	41	39	62.93
21	A"	40	38	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.374	0.000
O2	-0.963	0.310	0.000
O3	1.965	0.664	0.000
C4	-1.343	-1.046	0.000
H5	2.225	1.177	0.771
H6	2.225	1.177	-0.771
H7	-2.436	-1.081	0.000
H8	-0.985	-1.582	-0.891
H9	-0.985	-1.582	0.891

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9653	1.9866	1.9545	2.4875	2.4875	2.8369	2.3642	2.3642
O2	0.9653		2.9499	1.4080	3.3924	3.3924	2.0252	2.0911	2.0911
O3	1.9866	2.9499		3.7245	0.9611	0.9611	4.7343	3.8139	3.8139
C4	1.9545	1.4080	3.7245		4.2737	4.2737	1.0929	1.0997	1.0997
H5	2.4875	3.3924	0.9611	4.2737		1.5413	5.2353	4.5470	4.2341
H6	2.4875	3.3924	0.9611	4.2737	1.5413		5.2353	4.2341	4.5470
H7	2.8369	2.0252	4.7343	1.0929	5.2353	5.2353		1.7744	1.7744
H8	2.3642	2.0911	3.8139	1.0997	4.5470	4.2341	1.7744		1.7825
H9	2.3642	2.0911	3.8139	1.0997	4.2341	4.5470	1.7744	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.465	H1	O3	H5	110.181
H1	O3	H6	110.181	O2	H1	O3	175.397
O2	C4	H7	107.484	O2	C4	H8	112.412
O2	C4	H9	112.412	H5	O3	H6	106.619
H7	C4	H8	108.043	H7	C4	H9	108.043
H8	C4	H9	108.272

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.413
2	O	-0.572
3	O	-0.775
4	C	-0.234
5	H	0.384
6	H	0.384
7	H	0.147
8	H	0.126
9	H	0.126

	x	y	z	Total
	3.211	0.442	0.000	3.242
CHELPG
AIM
ESP

	x	y	z
x	4.119	0.305	0.000
y	0.305	3.826	0.000
z	0.000	0.000	3.621

<r²>	95.896
(<r²>)^1/2	9.793

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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