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	hartrees
Energy at 0K	-191.851518
Energy at 298.15K	-191.856535
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3673	8.73
2	A'	3807	3617	381.04
3	A'	3172	3013	29.65
4	A'	3043	2891	64.15
5	A'	1633	1552	71.39
6	A'	1536	1459	3.80
7	A'	1494	1420	4.40
8	A'	1423	1352	26.74
9	A'	1123	1067	2.52
10	A'	1091	1037	106.11
11	A'	217	206	198.26
12	A'	153	145	17.03
13	A'	61	58	34.59
14	A"	3978	3779	97.82
15	A"	3111	2955	49.02
16	A"	1523	1447	2.60
17	A"	1193	1133	0.61
18	A"	648	616	114.00
19	A"	177	168	1.70
20	A"	81	77	21.88
21	A"	67	64	33.98

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.421	0.000
O2	-0.964	0.411	0.000
O3	1.984	0.489	0.000
C4	-1.386	-0.937	0.000
H5	2.357	0.942	0.759
H6	2.357	0.942	-0.759
H7	-2.473	-0.934	0.000
H8	-1.044	-1.475	-0.887
H9	-1.044	-1.475	0.887

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9637	1.9853	1.9406	2.5303	2.5303	2.8194	2.3385	2.3385
O2	0.9637		2.9488	1.4136	3.4472	3.4472	2.0218	2.0859	2.0859
O3	1.9853	2.9488		3.6598	0.9593	0.9593	4.6784	3.7164	3.7164
C4	1.9406	1.4136	3.6598		4.2568	4.2568	1.0863	1.0919	1.0919
H5	2.5303	3.4472	0.9593	4.2568		1.5174	5.2364	4.4850	4.1742
H6	2.5303	3.4472	0.9593	4.2568	1.5174		5.2364	4.1742	4.4850
H7	2.8194	2.0218	4.6784	1.0863	5.2364	5.2364		1.7663	1.7663
H8	2.3385	2.0859	3.7164	1.0919	4.4850	4.1742	1.7663		1.7733
H9	2.3385	2.0859	3.7164	1.0919	4.1742	4.4850	1.7663	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.939	H1	O3	H5	113.862
H1	O3	H6	113.862	O2	H1	O3	178.569
O2	C4	H7	107.227	O2	C4	H8	112.081
O2	C4	H9	112.081	H5	O3	H6	104.545
H7	C4	H8	108.366	H7	C4	H9	108.366
H8	C4	H9	108.588

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

using model chemistry: MP2_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	-0.307
4	C	0.000
5	H	0.154
6	H	0.154
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.954	0.251	0.000	2.965
CHELPG
AIM
ESP

<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/6-311+G(3df,2pd)

States and conformations

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