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	hartrees
Energy at 0K	-192.131888
Energy at 298.15K	-192.137346
Nuclear repulsion energy	40.124314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3660	54.94
2	A	3757	3607	21.77
3	A	3628	3484	290.01
4	A	3147	3022	26.56
5	A	3075	2953	62.46
6	A	3022	2902	54.41
7	A	1745	1676	66.47
8	A	1539	1478	4.03
9	A	1525	1464	2.94
10	A	1509	1449	7.50
11	A	1397	1342	31.45
12	A	1184	1137	0.55
13	A	1092	1049	5.94
14	A	1062	1020	133.48
15	A	640	614	97.52
16	A	415	399	86.60
17	A	307	295	168.01
18	A	186	179	1.49
19	A	108	104	118.29
20	A	64	62	25.53
21	A	44	42	8.04

Atom	x (Å)	y (Å)	z (Å)
H1	1.208	0.085	-0.027
O2	2.132	-0.202	0.110
O3	-0.651	0.640	-0.106
H4	2.580	0.082	-0.700
H5	-0.806	1.238	0.642
C6	-1.569	-0.446	0.003
H7	-2.613	-0.107	-0.051
H8	-1.375	-1.106	-0.846
H9	-1.426	-1.021	0.929

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9768	1.9421	1.5280	2.4154	2.8279	3.8259	2.9599	3.0133
O2	0.9768		2.9156	0.9679	3.3149	3.7105	4.7483	3.7453	3.7423
O3	1.9421	2.9156		3.3326	0.9693	1.4263	2.0997	2.0296	2.1050
H4	1.5280	0.9679	3.3326		3.8217	4.2412	5.2366	4.1318	4.4634
H5	2.4154	3.3149	0.9693	3.8217		1.9557	2.3560	2.8331	2.3598
C6	2.8279	3.7105	1.4263	4.2412	1.9557		1.0988	1.0925	1.0989
H7	3.8259	4.7483	2.0997	5.2366	2.3560	1.0988		1.7781	1.7896
H8	2.9599	3.7453	2.0296	4.1318	2.8331	1.0925	1.7781		1.7777
H9	3.0133	3.7423	2.1050	4.4634	2.3598	1.0989	1.7896	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.578	H1	O3	H5	107.355
H1	O3	C6	113.289	O2	H1	O3	174.239
O3	C6	H7	111.860	O3	C6	H8	106.615
O3	C6	H9	112.287	H5	O3	C6	107.920
H7	C6	H8	108.469	H7	C6	H9	109.033
H8	C6	H9	108.431

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

using model chemistry: B3LYP_cp_opt/6-31G*

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	-0.611
4	H	0.000
5	H	0.389
6	C	-0.205
7	H	0.132
8	H	0.163
9	H	0.133

	x	y	z	Total
	-2.783	0.904	-0.311	2.942
CHELPG
AIM
ESP

	x	y	z
x	2.212	0.160	-0.029
y	0.160	2.484	0.185
z	-0.029	0.185	2.278

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/6-31G*

States and conformations

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