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	hartrees
Energy at 0K	-191.551693
Energy at 298.15K	-191.556932
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3560	5.84
2	A'	3706	3495	332.85
3	A'	3202	3020	44.99
4	A'	3062	2887	61.76
5	A'	1735	1636	92.74
6	A'	1581	1491	2.07
7	A'	1540	1452	8.87
8	A'	1481	1396	51.12
9	A'	1145	1080	13.35
10	A'	1110	1046	100.19
11	A'	255	240	258.37
12	A'	169	159	23.04
13	A'	74	70	38.20
14	A"	3909	3686	62.10
15	A"	3123	2945	80.36
16	A"	1565	1476	0.78
17	A"	1207	1138	0.90
18	A"	711	671	181.14
19	A"	216	204	2.78
20	A"	103	97	1.80
21	A"	65	62	65.48

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.409	0.000
O2	-0.976	0.393	0.000
O3	1.980	0.533	0.000
C4	-1.372	-0.969	0.000
H5	2.349	0.999	0.766
H6	2.349	0.999	-0.766
H7	-2.463	-0.984	0.000
H8	-1.020	-1.509	-0.890
H9	-1.020	-1.509	0.890

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9760	1.9842	1.9442	2.5402	2.5402	2.8292	2.3474	2.3474
O2	0.9760		2.9595	1.4184	3.4653	3.4653	2.0263	2.1002	2.1002
O3	1.9842	2.9595		3.6731	0.9696	0.9696	4.6949	3.7370	3.7370
C4	1.9442	1.4184	3.6731		4.2781	4.2781	1.0914	1.0985	1.0985
H5	2.5402	3.4653	0.9696	4.2781		1.5326	5.2603	4.5149	4.2020
H6	2.5402	3.4653	0.9696	4.2781	1.5326		5.2603	4.2020	4.5149
H7	2.8292	2.0263	4.6949	1.0914	5.2603	5.2603		1.7745	1.7745
H8	2.3474	2.1002	3.7370	1.0985	4.5149	4.2020	1.7745		1.7798
H9	2.3474	2.1002	3.7370	1.0985	4.2020	4.5149	1.7745	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.128	H1	O3	H5	114.178
H1	O3	H6	114.178	O2	H1	O3	177.332
O2	C4	H7	106.958	O2	C4	H8	112.500
O2	C4	H9	112.500	H5	O3	H6	104.434
H7	C4	H8	108.255	H7	C4	H9	108.255
H8	C4	H9	108.212

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

using model chemistry: MP2_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	-0.865
4	C	0.000
5	H	0.432
6	H	0.432
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	3.228	0.435	0.000	3.257
CHELPG
AIM
ESP

	x	y	z
x	0.421	0.019	0.000
y	0.019	0.774	0.000
z	0.000	0.000	1.054

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/6-31G*

States and conformations

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