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	hartrees
Energy at 0K	-192.176682
Energy at 298.15K	-192.181773
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3669	10.23
2	A'	3718	3584	396.30
3	A'	3115	3003	42.91
4	A'	2989	2882	85.37
5	A'	1612	1554	94.18
6	A'	1513	1459	3.19
7	A'	1485	1431	9.31
8	A'	1404	1353	39.70
9	A'	1109	1069	15.74
10	A'	1070	1031	112.48
11	A'	253	244	273.73
12	A'	152	147	13.96
13	A'	68	66	53.10
14	A"	3923	3782	79.72
15	A"	3035	2926	77.16
16	A"	1500	1446	1.92
17	A"	1175	1133	0.31
18	A"	671	647	157.30
19	A"	189	182	1.04
20	A"	86	83	22.01
21	A"	60	58	52.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.342	0.000
O2	-0.967	0.243	0.000
O3	1.925	0.801	0.000
C4	-1.295	-1.138	0.000
H5	2.155	1.334	0.772
H6	2.155	1.334	-0.772
H7	-2.385	-1.211	0.000
H8	-0.914	-1.657	-0.893
H9	-0.914	-1.657	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9716	1.9794	1.9665	2.4947	2.4947	2.8463	2.3721	2.3721
O2	0.9716		2.9453	1.4196	3.3955	3.3955	2.0315	2.0994	2.0994
O3	1.9794	2.9453		3.7587	0.9658	0.9658	4.7571	3.8600	3.8600
C4	1.9665	1.4196	3.7587		4.3135	4.3135	1.0933	1.1000	1.1000
H5	2.4947	3.3955	0.9658	4.3135		1.5438	5.2618	4.5972	4.2869
H6	2.4947	3.3955	0.9658	4.3135	1.5438		5.2618	4.2869	4.5972
H7	2.8463	2.0315	4.7571	1.0933	5.2618	5.2618		1.7774	1.7774
H8	2.3721	2.0994	3.8600	1.1000	4.5972	4.2869	1.7774		1.7855
H9	2.3721	2.0994	3.8600	1.1000	4.2869	4.5972	1.7774	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.209	H1	O3	H5	111.044
H1	O3	H6	111.044	O2	H1	O3	172.451
O2	C4	H7	107.170	O2	C4	H8	112.242
O2	C4	H9	112.242	H5	O3	H6	106.117
H7	C4	H8	108.270	H7	C4	H9	108.270
H8	C4	H9	108.497

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

using model chemistry: B3LYPultrafine_cp_opt/6-31+G**

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	-0.713
4	C	0.000
5	H	0.356
6	H	0.356
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.652	0.780	0.000	2.765
CHELPG
AIM
ESP

	x	y	z
x	0.985	-0.007	0.000
y	-0.007	0.978	0.000
z	0.000	0.000	1.166

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31+G**

States and conformations

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