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	hartrees
Energy at 0K	-192.250688
Energy at 298.15K	-192.256096
Nuclear repulsion energy	40.169628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3753	85.26
2	A	3824	3709	43.84
3	A	3648	3539	420.53
4	A	3125	3031	16.40
5	A	3069	2977	37.46
6	A	3014	2924	53.91
7	A	1648	1598	46.59
8	A	1509	1464	6.26
9	A	1499	1454	4.14
10	A	1479	1435	3.30
11	A	1366	1325	25.89
12	A	1174	1138	0.35
13	A	1077	1045	12.34
14	A	1033	1002	121.89
15	A	629	611	57.93
16	A	372	361	56.97
17	A	294	285	147.44
18	A	174	169	3.16
19	A	113	109	108.12
20	A	65	63	14.07
21	A	46	45	8.00

Atom	x (Å)	y (Å)	z (Å)
H1	1.218	0.100	-0.031
O2	2.130	-0.203	0.108
O3	-0.629	0.619	-0.098
H4	2.613	0.069	-0.676
H5	-0.820	1.287	0.566
C6	-1.589	-0.436	0.004
H7	-2.600	-0.072	-0.191
H8	-1.328	-1.170	-0.754
H9	-1.556	-0.917	0.984

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9712	1.9192	1.5370	2.4321	2.8582	3.8255	2.9358	3.1245
O2	0.9712		2.8858	0.9607	3.3359	3.7277	4.7414	3.6925	3.8552
O3	1.9192	2.8858		3.3382	0.9614	1.4303	2.0912	2.0295	2.0953
H4	1.5370	0.9607	3.3382		3.8480	4.2866	5.2376	4.1318	4.5946
H5	2.4321	3.3359	0.9614	3.8480		1.9690	2.3645	2.8352	2.3610
C6	2.8582	3.7277	1.4303	4.2866	1.9690		1.0922	1.0871	1.0921
H7	3.8255	4.7414	2.0912	5.2376	2.3645	1.0922		1.7725	1.7843
H8	2.9358	3.6925	2.0295	4.1318	2.8352	1.0871	1.7725		1.7713
H9	3.1245	3.8552	2.0953	4.5946	2.3610	1.0921	1.7843	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.416	H1	O3	H5	110.757
H1	O3	C6	116.394	O2	H1	O3	173.152
O3	C6	H7	111.295	O3	C6	H8	106.662
O3	C6	H9	111.634	H5	O3	C6	109.259
H7	C6	H8	108.854	H7	C6	H9	109.550
H8	C6	H9	108.741

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

using model chemistry: B3LYP_cp_opt/aug-cc-pVTZ

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	-0.436
4	H	0.000
5	H	0.156
6	C	-0.454
7	H	0.239
8	H	0.266
9	H	0.229

	x	y	z	Total
	-2.682	0.884	-0.331	2.844
CHELPG
AIM
ESP

	x	y	z
x	3.199	0.246	-0.005
y	0.246	3.376	0.054
z	-0.005	0.054	3.041

<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/aug-cc-pVTZ

States and conformations

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