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	hartrees
Energy at 0K	-191.155314
Energy at 298.15K	-191.160254
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4147	3774	60.34
2	A'	4138	3765	259.77
3	A'	3232	2941	54.96
4	A'	3131	2850	75.50
5	A'	1750	1592	97.25
6	A'	1631	1485	4.17
7	A'	1608	1464	6.45
8	A'	1517	1381	42.80
9	A'	1189	1082	7.52
10	A'	1184	1077	127.32
11	A'	191	173	225.10
12	A'	127	116	19.58
13	A'	62	56	36.51
14	A"	4241	3859	112.38
15	A"	3170	2885	82.67
16	A"	1621	1475	2.49
17	A"	1281	1166	2.65
18	A"	603	549	151.17
19	A"	176	160	8.67
20	A"	84	77	16.67
21	A"	58	53	26.46

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.422	0.000
O2	-0.936	0.523	0.000
O3	2.109	0.231	0.000
C4	-1.553	-0.726	0.000
H5	2.577	0.543	0.754
H6	2.577	0.543	-0.754
H7	-2.622	-0.566	0.000
H8	-1.296	-1.307	-0.881
H9	-1.296	-1.307	0.881

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9419	2.1174	1.9316	2.6875	2.6875	2.8020	2.3332	2.3332
O2	0.9419		3.0592	1.3932	3.5932	3.5932	2.0068	2.0624	2.0624
O3	2.1174	3.0592		3.7851	0.9406	0.9406	4.7976	3.8383	3.8383
C4	1.9316	1.3932	3.7851		4.3859	4.3859	1.0808	1.0863	1.0863
H5	2.6875	3.5932	0.9406	4.3859		1.5076	5.3690	4.5926	4.2936
H6	2.6875	3.5932	0.9406	4.3859	1.5076		5.3690	4.2936	4.5926
H7	2.8020	2.0068	4.7976	1.0808	5.3690	5.3690		1.7563	1.7563
H8	2.3332	2.0624	3.8383	1.0863	4.5926	4.2936	1.7563		1.7627
H9	2.3332	2.0624	3.8383	1.0863	4.2936	4.5926	1.7563	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.123	H1	O3	H5	117.746
H1	O3	H6	117.746	O2	H1	O3	179.018
O2	C4	H7	107.748	O2	C4	H8	111.974
O2	C4	H9	111.974	H5	O3	H6	106.536
H7	C4	H8	108.280	H7	C4	H9	108.280
H8	C4	H9	108.459

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

using model chemistry: HF_cp_opt/6-311+G(3df,2pd)

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	0.000
2	O	0.000
3	O	-0.305
4	C	0.000
5	H	0.152
6	H	0.152
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	3.004	-0.353	0.000	3.024
CHELPG
AIM
ESP

	x	y	z
x	1.048	0.025	0.000
y	0.025	1.098	0.000
z	0.000	0.000	1.304

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/6-311+G(3df,2pd)

States and conformations

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