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	hartrees
Energy at 0K	-192.131891
Energy at 298.15K	-192.137368
Nuclear repulsion energy	40.124535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3651	54.49
2	A	3756	3598	21.68
3	A	3626	3474	289.74
4	A	3147	3015	26.37
5	A	3074	2945	62.40
6	A	3021	2894	54.42
7	A	1745	1672	66.33
8	A	1539	1474	3.93
9	A	1525	1461	2.92
10	A	1509	1445	7.51
11	A	1399	1340	31.98
12	A	1184	1134	0.54
13	A	1093	1047	7.48
14	A	1062	1018	131.41
15	A	640	613	100.94
16	A	414	397	85.02
17	A	308	295	166.36
18	A	187	179	1.66
19	A	115	110	119.56
20	A	66	63	23.11
21	A	46	44	8.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.207	0.098	-0.022
O2	2.128	-0.201	0.110
O3	-0.654	0.644	-0.105
H4	2.576	0.079	-0.701
H5	-0.825	1.247	0.634
C6	-1.561	-0.451	0.003
H7	-2.608	-0.125	-0.074
H8	-1.345	-1.120	-0.833
H9	-1.428	-1.012	0.939

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9768	1.9415	1.5280	2.4251	2.8222	3.8215	2.9413	3.0163
O2	0.9768		2.9153	0.9679	3.3303	3.6987	4.7393	3.7133	3.7401
O3	1.9415	2.9153		3.3325	0.9692	1.4263	2.0997	2.0295	2.1050
H4	1.5280	0.9679	3.3325		3.8355	4.2298	5.2251	4.1018	4.4622
H5	2.4251	3.3303	0.9692	3.8355		1.9559	2.3584	2.8332	2.3579
C6	2.8222	3.6987	1.4263	4.2298	1.9559		1.0988	1.0925	1.0989
H7	3.8215	4.7393	2.0997	5.2251	2.3584	1.0988		1.7782	1.7896
H8	2.9413	3.7133	2.0295	4.1018	2.8332	1.0925	1.7782		1.7776
H9	3.0163	3.7401	2.1050	4.4622	2.3579	1.0989	1.7896	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.581	H1	O3	H5	108.143
H1	O3	C6	112.962	O2	H1	O3	174.480
O3	C6	H7	111.854	O3	C6	H8	106.613
O3	C6	H9	112.292	H5	O3	C6	107.939
H7	C6	H8	108.477	H7	C6	H9	109.039
H8	C6	H9	108.419

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

using model chemistry: B3LYPultrafine_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
	-2.788	0.919	-0.316	2.953
CHELPG
AIM
ESP

	x	y	z
x	2.114	-0.133	0.018
y	-0.133	2.504	-0.162
z	0.018	-0.162	2.352

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

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