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	hartrees
Energy at 0K	-192.178893
Energy at 298.15K	-192.184464
Counterpoise corrected energy	-192.177703
CP Energy at 298.15K	-192.183125
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.059646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3894	3749	90.80
2	A	3838	3695	44.38
3	A	3653	3517	436.15
4	A	3149	3032	18.16
5	A	3090	2975	42.66
6	A	3026	2914	57.78
7	A	1633	1572	60.00
8	A	1511	1455	6.20
9	A	1502	1446	4.57
10	A	1484	1429	5.67
11	A	1360	1309	29.24
12	A	1176	1132	0.22
13	A	1076	1036	23.23
14	A	1043	1004	128.56
15	A	681	656	97.69
16	A	413	398	72.46
17	A	306	295	187.76
18	A	194	187	2.14
19	A	129	124	144.37
20	A	75	72	20.42
21	A	56	54	12.82

Atom	x (Å)	y (Å)	z (Å)
H1	1.181	0.120	-0.034
O2	2.089	-0.207	0.107
O3	-0.629	0.641	-0.101
H4	2.596	0.074	-0.663
H5	-0.820	1.286	0.592
C6	-1.550	-0.453	0.003
H7	-2.583	-0.117	-0.144
H8	-1.289	-1.153	-0.791
H9	-1.461	-0.965	0.969

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9753	1.8850	1.5491	2.3987	2.7903	3.7731	2.8802	3.0266
O2	0.9753		2.8550	0.9641	3.3048	3.6482	4.6794	3.6211	3.7302
O3	1.8850	2.8550		3.3228	0.9657	1.4331	2.0960	2.0327	2.1007
H4	1.5491	0.9641	3.3228		3.8356	4.2317	5.2085	4.0761	4.4940
H5	2.3987	3.3048	0.9657	3.8356		1.9754	2.3705	2.8434	2.3699
C6	2.7903	3.6482	1.4331	4.2317	1.9754		1.0964	1.0911	1.0964
H7	3.7731	4.6794	2.0960	5.2085	2.3705	1.0964		1.7801	1.7932
H8	2.8802	3.6211	2.0327	4.0761	2.8434	1.0911	1.7801		1.7786
H9	3.0266	3.7302	2.1007	4.4940	2.3699	1.0964	1.7932	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.025	H1	O3	H5	110.383
H1	O3	C6	113.780	O2	H1	O3	172.648
O3	C6	H7	111.213	O3	C6	H8	106.484
O3	C6	H9	111.600	H5	O3	C6	109.323
H7	C6	H8	108.924	H7	C6	H9	109.719
H8	C6	H9	108.790

All results from a given calculation for H₂OCH₃OH (water methanol dimer)

using model chemistry: B3LYPultrafine/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	0.426
2	O	-0.769
3	O	-0.589
4	H	0.345
5	H	0.361
6	C	-0.214
7	H	0.137
8	H	0.159
9	H	0.144

	x	y	z	Total
	-2.817	0.960	-0.398	3.002
CHELPG
AIM
ESP

	x	y	z
x	4.472	0.084	-0.083
y	0.084	3.801	0.070
z	-0.083	0.070	3.554

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)