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	hartrees
Energy at 0K	-191.159933
Energy at 298.15K	-191.164892
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4119	3748	37.91
2	A'	4109	3739	280.27
3	A'	3232	2941	55.10
4	A'	3132	2851	76.65
5	A'	1749	1592	98.32
6	A'	1630	1483	4.21
7	A'	1607	1462	6.57
8	A'	1516	1379	41.99
9	A'	1188	1081	7.51
10	A'	1180	1073	127.20
11	A'	193	175	217.35
12	A'	128	117	19.08
13	A'	63	57	34.97
14	A"	4216	3836	110.77
15	A"	3171	2885	82.64
16	A"	1619	1474	2.43
17	A"	1279	1164	2.66
18	A"	603	549	145.34
19	A"	178	162	8.16
20	A"	85	78	15.22
21	A"	58	53	26.53

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.417	0.000
O2	-0.938	0.510	0.000
O3	2.102	0.259	0.000
C4	-1.544	-0.747	0.000
H5	2.564	0.580	0.755
H6	2.564	0.580	-0.755
H7	-2.614	-0.597	0.000
H8	-1.280	-1.325	-0.882
H9	-1.280	-1.325	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9427	2.1075	1.9334	2.6780	2.6780	2.8041	2.3349	2.3349
O2	0.9427		3.0501	1.3950	3.5835	3.5835	2.0085	2.0641	2.0641
O3	2.1075	3.0501		3.7815	0.9415	0.9415	4.7929	3.8372	3.8372
C4	1.9334	1.3950	3.7815		4.3822	4.3822	1.0811	1.0866	1.0866
H5	2.6780	3.5835	0.9415	4.3822		1.5097	5.3638	4.5919	4.2922
H6	2.6780	3.5835	0.9415	4.3822	1.5097		5.3638	4.2922	4.5919
H7	2.8041	2.0085	4.7929	1.0811	5.3638	5.3638		1.7569	1.7569
H8	2.3349	2.0641	3.8372	1.0866	4.5919	4.2922	1.7569		1.7634
H9	2.3349	2.0641	3.8372	1.0866	4.2922	4.5919	1.7569	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.085	H1	O3	H5	117.677
H1	O3	H6	117.677	O2	H1	O3	178.667
O2	C4	H7	107.741	O2	C4	H8	111.961
O2	C4	H9	111.961	H5	O3	H6	106.589
H7	C4	H8	108.286	H7	C4	H9	108.286
H8	C4	H9	108.477

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

using model chemistry: HF_cp_opt/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	0.000
2	O	0.000
3	O	-0.453
4	C	0.000
5	H	0.227
6	H	0.227
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.989	-0.304	0.000	3.004
CHELPG
AIM
ESP

	x	y	z
x	1.168	0.033	0.000
y	0.033	1.235	0.000
z	0.000	0.000	1.400

<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/aug-cc-pVTZ

States and conformations

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