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	hartrees
Energy at 0K	-192.014375
Energy at 298.15K	-192.019579
Counterpoise corrected energy	-192.013822
CP Energy at 298.15K	-192.018963
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.253701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3777	72.61
2	A	3716	3678	9.49
3	A	3566	3531	477.11
4	A	3030	3000	37.91
5	A	2950	2920	65.82
6	A	2907	2877	83.32
7	A	1595	1579	69.92
8	A	1460	1445	2.92
9	A	1443	1428	2.28
10	A	1423	1409	3.26
11	A	1388	1374	38.04
12	A	1132	1121	0.19
13	A	1083	1072	3.78
14	A	1040	1029	104.91
15	A	695	688	102.26
16	A	277	275	196.41
17	A	202	200	0.18
18	A	166	165	4.97
19	A	89	88	1.61
20	A	80	79	34.26
21	A	69	69	59.85

Atom	x (Å)	y (Å)	z (Å)
H1	-0.188	0.294	0.000
O2	0.710	0.682	-0.000
O3	-2.038	-0.236	0.000
C4	1.655	-0.378	-0.000
H5	-2.458	0.183	-0.767
H6	-2.458	0.183	0.767
H7	2.655	0.075	-0.000
H8	1.571	-1.019	0.896
H9	1.570	-1.020	-0.896

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9780	1.9246	1.9614	2.3992	2.3993	2.8513	2.3699	2.3699
O2	0.9780		2.8970	1.4205	3.2975	3.2977	2.0380	2.1067	2.1067
O3	1.9246	2.8970		3.6960	0.9699	0.9699	4.7036	3.7997	3.7995
C4	1.9614	1.4205	3.6960		4.2219	4.2221	1.0979	1.1049	1.1049
H5	2.3992	3.2975	0.9699	4.2219		1.5344	5.1718	4.5213	4.2061
H6	2.3993	3.2977	0.9699	4.2221	1.5344		5.1721	4.2065	4.5212
H7	2.8513	2.0380	4.7036	1.0979	5.1718	5.1721		1.7824	1.7824
H8	2.3699	2.1067	3.7997	1.1049	4.5213	4.2065	1.7824		1.7912
H9	2.3699	2.1067	3.7995	1.1049	4.2061	4.5212	1.7824	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.310	H1	O3	H5	107.324
H1	O3	H6	107.330	O2	H1	O3	172.543
O2	C4	H7	107.352	O2	C4	H8	112.465
O2	C4	H9	112.465	H5	O3	H6	104.557
H7	C4	H8	108.034	H7	C4	H9	108.034
H8	C4	H9	108.311

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

using model chemistry: PBEPBEultrafine/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	0.308
2	O	-0.602
3	O	-0.329
4	C	0.249
5	H	0.159
6	H	0.159
7	H	0.019
8	H	0.019
9	H	0.019

	x	y	z
x	5.417	-0.212	0.000
y	-0.212	4.474	0.000
z	0.000	0.000	4.333

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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