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	hartrees
Energy at 0K	-192.177701
Energy at 298.15K	-192.183109
Nuclear repulsion energy	40.062846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3757	92.99
2	A	3836	3699	42.18
3	A	3671	3540	402.52
4	A	3149	3037	18.82
5	A	3087	2977	45.05
6	A	3025	2917	59.02
7	A	1629	1571	64.68
8	A	1512	1457	5.96
9	A	1502	1448	4.03
10	A	1486	1432	6.82
11	A	1355	1307	25.66
12	A	1175	1133	0.18
13	A	1072	1034	17.40
14	A	1043	1005	133.82
15	A	634	612	95.90
16	A	386	372	82.03
17	A	294	284	194.60
18	A	173	167	2.31
19	A	123	119	148.57
20	A	59	57	26.81
21	A	42	41	10.92

Atom	x (Å)	y (Å)	z (Å)
H1	1.217	0.107	-0.038
O2	2.129	-0.202	0.109
O3	-0.638	0.628	-0.101
H4	2.627	0.057	-0.674
H5	-0.821	1.285	0.582
C6	-1.583	-0.444	0.005
H7	-2.608	-0.090	-0.158
H8	-1.328	-1.159	-0.779
H9	-1.517	-0.947	0.977

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9743	1.9281	1.5484	2.4346	2.8536	3.8317	2.9377	3.1005
O2	0.9743		2.8969	0.9640	3.3379	3.7212	4.7458	3.6957	3.8210
O3	1.9281	2.8969		3.3646	0.9657	1.4325	2.0969	2.0321	2.1012
H4	1.5484	0.9640	3.3646		3.8707	4.2939	5.2628	4.1397	4.5726
H5	2.4346	3.3379	0.9657	3.8707		1.9756	2.3726	2.8434	2.3714
C6	2.8536	3.7212	1.4325	4.2939	1.9756		1.0966	1.0912	1.0966
H7	3.8317	4.7458	2.0969	5.2628	2.3726	1.0966		1.7797	1.7924
H8	2.9377	3.6957	2.0321	4.1397	2.8434	1.0912	1.7797		1.7785
H9	3.1005	3.8210	2.1012	4.5726	2.3714	1.0966	1.7924	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.037	H1	O3	H5	110.060
H1	O3	C6	115.451	O2	H1	O3	172.574
O3	C6	H7	111.323	O3	C6	H8	106.478
O3	C6	H9	111.677	H5	O3	C6	109.390
H7	C6	H8	108.869	H7	C6	H9	109.619
H8	C6	H9	108.762

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

using model chemistry: B3LYP_cp_opt/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	0.000
2	O	0.000
3	O	-0.527
4	H	0.000
5	H	0.339
6	C	-0.218
7	H	0.127
8	H	0.150
9	H	0.129

	x	y	z	Total
	-2.825	0.931	-0.446	3.007
CHELPG
AIM
ESP

	x	y	z
x	2.687	0.184	0.000
y	0.184	2.846	0.048
z	0.000	0.048	2.581

<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/6-31+G**

States and conformations

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