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	hartrees
Energy at 0K	-192.245177
Energy at 298.15K	-192.250267
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3705	10.33
2	A'	3731	3619	409.16
3	A'	3093	3000	38.82
4	A'	2980	2891	75.48
5	A'	1629	1580	75.93
6	A'	1512	1467	3.51
7	A'	1479	1435	3.72
8	A'	1416	1374	36.21
9	A'	1112	1079	9.91
10	A'	1064	1032	104.16
11	A'	241	233	208.42
12	A'	153	149	10.48
13	A'	73	71	37.86
14	A"	3916	3798	83.78
15	A"	3021	2930	65.07
16	A"	1499	1454	2.46
17	A"	1174	1139	0.56
18	A"	656	637	112.06
19	A"	187	181	0.68
20	A"	87	84	9.00
21	A"	65	63	50.24

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.359	0.000
O2	-0.963	0.282	0.000
O3	1.942	0.723	0.000
C4	-1.320	-1.088	0.000
H5	2.199	1.245	0.765
H6	2.199	1.245	-0.765
H7	-2.407	-1.141	0.000
H8	-0.952	-1.611	-0.889
H9	-0.952	-1.611	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9665	1.9759	1.9586	2.4914	2.4914	2.8365	2.3619	2.3619
O2	0.9665		2.9388	1.4155	3.3934	3.3934	2.0272	2.0915	2.0915
O3	1.9759	2.9388		3.7308	0.9615	0.9615	4.7320	3.8225	3.8225
C4	1.9586	1.4155	3.7308		4.2909	4.2909	1.0889	1.0952	1.0952
H5	2.4914	3.3934	0.9615	4.2909		1.5304	5.2440	4.5631	4.2546
H6	2.4914	3.3934	0.9615	4.2909	1.5304		5.2440	4.2546	4.5631
H7	2.8365	2.0272	4.7320	1.0889	5.2440	5.2440		1.7694	1.7694
H8	2.3619	2.0915	3.8225	1.0952	4.5631	4.2546	1.7694		1.7774
H9	2.3619	2.0915	3.8225	1.0952	4.2546	4.5631	1.7694	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.173	H1	O3	H5	111.265
H1	O3	H6	111.265	O2	H1	O3	173.989
O2	C4	H7	107.371	O2	C4	H8	112.201
O2	C4	H9	112.201	H5	O3	H6	105.471
H7	C4	H8	108.217	H7	C4	H9	108.217
H8	C4	H9	108.483

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

using model chemistry: B3LYPultrafine_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	-0.356
4	C	0.000
5	H	0.178
6	H	0.178
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.584	0.686	0.000	2.674
CHELPG
AIM
ESP

	x	y	z
x	1.223	0.002	0.000
y	0.002	1.227	0.000
z	0.000	0.000	1.366

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

States and conformations

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