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	hartrees
Energy at 0K	-191.053672
Energy at 298.15K	-191.058849
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4072	3658	7.97
2	A'	4050	3639	324.67
3	A'	3285	2952	70.63
4	A'	3174	2851	72.38
5	A'	1827	1642	113.22
6	A'	1666	1497	2.04
7	A'	1639	1473	14.15
8	A'	1557	1399	64.12
9	A'	1207	1085	8.30
10	A'	1201	1079	129.47
11	A'	236	212	274.49
12	A'	153	137	27.51
13	A'	71	64	41.87
14	A"	4184	3759	84.74
15	A"	3214	2887	114.84
16	A"	1652	1485	0.32
17	A"	1292	1161	3.93
18	A"	680	611	202.31
19	A"	207	186	6.84
20	A"	98	88	4.77
21	A"	64	58	53.72

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.415	0.000
O2	-0.950	0.457	0.000
O3	2.042	0.377	0.000
C4	-1.467	-0.838	0.000
H5	2.470	0.755	0.756
H6	2.470	0.755	-0.756
H7	-2.546	-0.761	0.000
H8	-1.166	-1.402	-0.882
H9	-1.166	-1.402	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9506	2.0425	1.9290	2.6058	2.6058	2.8047	2.3316	2.3316
O2	0.9506		2.9929	1.3945	3.5153	3.5153	2.0082	2.0683	2.0683
O3	2.0425	2.9929		3.7133	0.9480	0.9480	4.7275	3.7730	3.7730
C4	1.9290	1.3945	3.7133		4.3141	4.3141	1.0824	1.0886	1.0886
H5	2.6058	3.5153	0.9480	4.3141		1.5128	5.2952	4.5345	4.2301
H6	2.6058	3.5153	0.9480	4.3141	1.5128		5.2952	4.2301	4.5345
H7	2.8047	2.0082	4.7275	1.0824	5.2952	5.2952		1.7584	1.7584
H8	2.3316	2.0683	3.7730	1.0886	4.5345	4.2301	1.7584		1.7638
H9	2.3316	2.0683	3.7730	1.0886	4.2301	4.5345	1.7584	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.216	H1	O3	H5	116.370
H1	O3	H6	116.370	O2	H1	O3	178.509
O2	C4	H7	107.673	O2	C4	H8	112.221
O2	C4	H9	112.221	H5	O3	H6	105.861
H7	C4	H8	108.180	H7	C4	H9	108.180
H8	C4	H9	108.219

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

using model chemistry: HF_cp_opt/6-31G*

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	-0.869
4	C	0.000
5	H	0.435
6	H	0.435
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	3.290	0.061	0.000	3.291
CHELPG
AIM
ESP

	x	y	z
x	0.478	0.124	0.000
y	0.124	0.645	0.000
z	0.000	0.000	0.994

<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/6-31G*

States and conformations

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